| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc3ccc(cc3)C)C[C@H](CC2)C |
| Molar mass | 472.227 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.53861 |
| Number of basis functions | 567 |
| Zero Point Vibrational Energy | 0.610981 |
| InChI | InChI=1/C25H34N3O4S/c1-6-32-25(31)22-19-12-9-16(3)13-20(19)33-24(22)27-23(30)17(4)28(5)14-21(29)26-18-10-7-15(2)8-11-18/h7-8,10-11,16-17,28H,6,9,12-14H2,1-5H3,(H,26,29)(H,27,30)/t16-,17+/m0/s1/f/h26-27H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1826.074935 |
| Input SMILES | CCOC(=O)c1c(NC(=O)[C@H]([NH+](CC(=O)Nc2ccc(cc2)C)C)C)sc2c1CC[C@@H](C2)C |
| Number of orbitals | 567 |
| Number of virtual orbitals | 441 |
| Standard InChI | InChI=1S/C25H34N3O4S/c1-6-32-25(31)22-19-12-9-16(3)13-20(19)33-24(22)27-23(30)17(4)28(5)14-21(29)26-18-10-7-15(2)8-11-18/h7-8,10-11,16-17,28H,6,9,12-14H2,1-5H3,(H,26,29)(H,27,30)/t16-,17+/m0/s1 |
| Total Energy | -1826.042574 |
| Entropy | 3.478182D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1826.041629 |
| Standard InChI Key | InChIKey=KVZNVFNGJAXXTP-DLBZAZTESA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](NC(=O)[C@@H](C)[NH](C)CC(=O)N[C]2[CH][CH][C](C)[CH][CH]2)SC3=C1CC[C@H](C)C3 |
| SMILES | CCOC(=O)[C]1[C](SC2=[C]1CC[C@@H](C2)C)NC(=O)[C@H]([NH](C[C]([NH][C]1[CH][CH][C]([CH][CH]1)C)=O)C)C |
| Gibbs energy | -1826.145331 |
| Thermal correction to Energy | 0.643342 |
| Thermal correction to Enthalpy | 0.644286 |
| Thermal correction to Gibbs energy | 0.540585 |
