| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@@H](C(=O)NNC(=O)C(=O)NCc2ccco2)Sc3ccccc3 |
| Molar mass | 409.10963 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.81645 |
| Number of basis functions | 477 |
| Zero Point Vibrational Energy | 0.401455 |
| InChI | InChI=1/C21H19N3O4S/c25-19(23-24-21(27)20(26)22-14-16-10-7-13-28-16)18(15-8-3-1-4-9-15)29-17-11-5-2-6-12-17/h1-13,18H,14H2,(H,22,26)(H,23,25)(H,24,27)/t18-/m0/s1/f/h22-24H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1666.197807 |
| Input SMILES | O=C(C(=O)NCc1ccco1)NNC(=O)[C@H](c1ccccc1)Sc1ccccc1 |
| Number of orbitals | 477 |
| Number of virtual orbitals | 370 |
| Standard InChI | InChI=1S/C21H19N3O4S/c25-19(23-24-21(27)20(26)22-14-16-10-7-13-28-16)18(15-8-3-1-4-9-15)29-17-11-5-2-6-12-17/h1-13,18H,14H2,(H,22,26)(H,23,25)(H,24,27)/t18-/m0/s1 |
| Total Energy | -1666.173035 |
| Entropy | 2.986316D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1666.172091 |
| Standard InChI Key | InChIKey=UUSKVAMNCBFYMN-SFHVURJKSA-N |
| Final Isomeric SMILES | O=C(NNC(=O)C(=O)NCc1occc1)[C@@H](S[C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | O=C([C]([NH]CC1=[CH][CH]=CO1)=O)NNC(=O)[C@H]([C]1[CH][CH][CH][CH][CH]1)S[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1666.261128 |
| Thermal correction to Energy | 0.426226 |
| Thermal correction to Enthalpy | 0.427171 |
| Thermal correction to Gibbs energy | 0.338134 |
