| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)cc(c(=O)[nH]2)[C@H](c3nnnn3C4CCCC4)[NH+](Cc5ccco5)C[C@@H]6CCCO6 |
| Molar mass | 489.26141 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.92527 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.629519 |
| InChI | InChI=1/C27H37N6O3/c1-18-10-11-24-19(14-18)15-23(27(34)28-24)25(26-29-30-31-33(26)20-6-2-3-7-20)32(16-21-8-4-12-35-21)17-22-9-5-13-36-22/h4,8,10-12,14-15,20,22,25-26,29-32H,2-3,5-7,9,13,16-17H2,1H3,(H,28,34)/t22-,25+,26+/m0/s1/f/h28H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1592.063509 |
| Input SMILES | Cc1ccc2c(c1)cc(c(=O)[nH]2)[C@H](c1nnnn1C1CCCC1)[NH+](Cc1ccco1)C[C@@H]1CCCO1 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C27H37N6O3/c1-18-10-11-24-19(14-18)15-23(27(34)28-24)25(26-29-30-31-33(26)20-6-2-3-7-20)32(16-21-8-4-12-35-21)17-22-9-5-13-36-22/h4,8,10-12,14-15,20,22,25-26,29-32H,2-3,5-7,9,13,16-17H2,1H3,(H,28,34)/t22-,25+,26+/m0/s1 |
| Total Energy | -1592.033444 |
| Entropy | 3.272413D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1592.0325 |
| Standard InChI Key | InChIKey=ZGVPGZOCYVXONG-HDYLNDSGSA-N |
| Final Isomeric SMILES | Cc1ccc2NC(=O)C(=Cc2c1)[C@H]([C@@H]3NNNN3C4CCCC4)[NH](C[C@@H]5CCCO5)Cc6occc6 |
| SMILES | Cc1ccc2c(c1)cc(c(=O)[nH]2)[C@H]([C@@H]1NNNN1C1CCCC1)[NH](Cc1ccco1)C[C@@H]1CCCO1 |
| Gibbs energy | -1592.130067 |
| Thermal correction to Energy | 0.659584 |
| Thermal correction to Enthalpy | 0.660528 |
| Thermal correction to Gibbs energy | 0.562961 |
