| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1ccc(cc1)N2C(=O)[C@@H]3CC4=c5ccccc5=[NH+][C@@H]4[C@H](N3C2=O)c6ccccc6C |
| Molar mass | 480.19233 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.76988 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.537886 |
| InChI | InChI=1/C29H26N3O4/c1-3-36-28(34)18-12-14-19(15-13-18)31-27(33)24-16-22-21-10-6-7-11-23(21)30-25(22)26(32(24)29(31)35)20-9-5-4-8-17(20)2/h4-15,24-26,30H,3,16H2,1-2H3/t24-,25-,26+/m0/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1575.456788 |
| Input SMILES | CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)[C@H](c1ccccc1C)[C@@H]1C(=c3ccccc3=[NH+]1)C2 |
| Number of orbitals | 592 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C29H26N3O4/c1-3-36-28(34)18-12-14-19(15-13-18)31-27(33)24-16-22-21-10-6-7-11-23(21)30-25(22)26(32(24)29(31)35)20-9-5-4-8-17(20)2/h4-15,24-26,30H,3,16H2,1-2H3/t24-,25-,26+/m0/s1 |
| Total Energy | -1575.428156 |
| Entropy | 3.103203D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1575.427212 |
| Standard InChI Key | InChIKey=AUGPKJFHVHUGNS-KKUQBAQOSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[CH][CH][C]([CH][CH]1)N2C(=O)[C@@H]3CC4=C5C=CC=C[C]5N[C@@H]4[C@@H]([C]6[CH][CH][CH][CH][C]6C)N3C2=O |
| SMILES | CCOC(=O)[C]1[CH][CH][C]([CH][CH]1)N1C(=O)[C@H]2N(C1=O)[C@H]([C]1[CH][CH][CH][CH][C]1C)[C@@H]1C(=[C]3[CH]=[CH][CH]=[CH][C]3[NH]1)C2 |
| Gibbs energy | -1575.519734 |
| Thermal correction to Energy | 0.566518 |
| Thermal correction to Enthalpy | 0.567462 |
| Thermal correction to Gibbs energy | 0.47494 |
