| 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 | 7.69532 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.666808 |
| InChI | InChI=1/C27H39N6O3/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/h4-5,8,11,13,15,18,20,22-26,32H,2-3,6-7,9-10,12,14,16-17H2,1H3,(H,28,34)(H,29,31)/t18-,22-,23-,24-,25+,26+/m0/s1/f/h28,31H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1593.370651 |
| 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/C27H39N6O3/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/h4-5,8,11,13,15,18,20,22-26,32H,2-3,6-7,9-10,12,14,16-17H2,1H3,(H,28,34)(H,29,31)/t18-,22-,23-,24-,25+,26+/m0/s1 |
| Total Energy | -1593.339902 |
| Entropy | 3.346134D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1593.338958 |
| Standard InChI Key | InChIKey=PDCVRLNOJAATGL-FBJXPTRCSA-N |
| Final Isomeric SMILES | C[C@H]1CC=CC2=C[C@@H]([C@H]([C@@H]3N=NNN3C4CCCC4)[NH](C[C@@H]5CCCO5)Cc6occc6)C(=O)N[C@@H]12 |
| SMILES | O=C1N[C@H]2[C@@H](C)CC=CC2=C[C@H]1[C@H]([C@@H]1N=NNN1C1CCCC1)[NH](Cc1ccco1)C[C@@H]1CCCO1 |
| Gibbs energy | -1593.438723 |
| Thermal correction to Energy | 0.697557 |
| Thermal correction to Enthalpy | 0.698501 |
| Thermal correction to Gibbs energy | 0.598736 |
