| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc2=C[C@H](C(=O)[NH+]=c12)[C@@H]([C@@H]3N=NNN3C4CCCC4)[NH+](Cc5ccco5)C[C@@H]6CCCO6 |
| Molar mass | 492.28489 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.72715 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.667947 |
| InChI | InChI=1/C27H41N6O3/c1-18-7-4-8-19-15-23(27(34)28-24(18)19)25(26-29-30-31-33(26)20-9-2-3-10-20)32(16-21-11-5-13-35-21)17-22-12-6-14-36-22/h4-5,8,11,13,18-20,22-26,32H,2-3,6-7,9-10,12,14-17H2,1H3,(H,28,34)(H,29,31)/t18-,19+,22+,23+,24-,25+,26-/m1/s1/f/h28,31H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1593.384 |
| Input SMILES | O=C1[NH+]=c2c(=C[C@H]1[C@@H]([C@@H]1N=NNN1C1CCCC1)[NH+](Cc1ccco1)C[C@@H]1CCCO1)cccc2C |
| Number of orbitals | 612 |
| Number of virtual orbitals | 481 |
| Standard InChI | InChI=1S/C27H41N6O3/c1-18-7-4-8-19-15-23(27(34)28-24(18)19)25(26-29-30-31-33(26)20-9-2-3-10-20)32(16-21-11-5-13-35-21)17-22-12-6-14-36-22/h4-5,8,11,13,18-20,22-26,32H,2-3,6-7,9-10,12,14-17H2,1H3,(H,28,34)(H,29,31)/t18-,19+,22+,23+,24-,25+,26-/m1/s1 |
| Total Energy | -1593.353776 |
| Entropy | 3.217542D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1593.352832 |
| Standard InChI Key | InChIKey=FXXOIGDMLJRZQJ-ZXLHGYQSSA-N |
| Final Isomeric SMILES | C[C@@H]1CC=C[C@H]2C[C@@H]([C@@H]([C@@H]3N=NNN3C4CCCC4)[NH](C[C@@H]5CCCO5)Cc6occc6)C(=O)N[C@H]12 |
| SMILES | C[C@@H]1CC=C[C@@H]2[C@@H]1NC(=O)[C@@H](C2)[C@@H]([C@@H]1N=NNN1C1CCCC1)[NH](Cc1ccco1)C[C@@H]1CCCO1 |
| Gibbs energy | -1593.448763 |
| Thermal correction to Energy | 0.698171 |
| Thermal correction to Enthalpy | 0.699115 |
| Thermal correction to Gibbs energy | 0.603184 |
