| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)[C@@]3([C@H]4[C@@H]([C@@H]([NH2+]3)Cc5ccc(cc5)O)C(=O)N(C4=O)CCc6ccccc6)C(=O)N2 |
| Molar mass | 482.20798 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.1582 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.565 |
| InChI | InChI=1/C29H28N3O4/c1-17-7-12-22-21(15-17)29(28(36)30-22)25-24(23(31-29)16-19-8-10-20(33)11-9-19)26(34)32(27(25)35)14-13-18-5-3-2-4-6-18/h2-12,15,23-25,33H,13-14,16,31H2,1H3,(H,30,36)/t23-,24+,25-,29+/m0/s1/f/h30H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1576.59358 |
| Input SMILES | Cc1ccc2c(c1)[C@]1([NH2+][C@H]([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)Cc1ccc(cc1)O)C(=O)N2 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C29H28N3O4/c1-17-7-12-22-21(15-17)29(28(36)30-22)25-24(23(31-29)16-19-8-10-20(33)11-9-19)26(34)32(27(25)35)14-13-18-5-3-2-4-6-18/h2-12,15,23-25,33H,13-14,16,31H2,1H3,(H,30,36)/t23-,24+,25-,29+/m0/s1 |
| Total Energy | -1576.564506 |
| Entropy | 3.235351D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1576.563561 |
| Standard InChI Key | InChIKey=CNZLWEDVZXKMBC-APSVEGKFSA-N |
| Final Isomeric SMILES | Cc1ccc2NC(=O)[C@@]3([NH2][C@@H](Cc4ccc(O)cc4)[C@@H]5[C@H]3C(=O)N(CCc6ccccc6)C5=O)c2c1 |
| SMILES | Cc1ccc2c(c1)[C@]1([NH2][C@H]([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)Cc1ccc(cc1)O)C(=O)N2 |
| Gibbs energy | -1576.660023 |
| Thermal correction to Energy | 0.594074 |
| Thermal correction to Enthalpy | 0.595018 |
| Thermal correction to Gibbs energy | 0.498557 |
