| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c(c(sc1NC(=O)C[NH2+][C@H]2CCCc3c2cccc3)C(=O)N)C |
| Molar mass | 416.1644 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.72501 |
| Number of basis functions | 491 |
| Zero Point Vibrational Energy | 0.491283 |
| InChI | InChI=1/C21H26N3O4S/c1-3-28-21(27)17-12(2)18(19(22)26)29-20(17)24-16(25)11-23-15-10-6-8-13-7-4-5-9-14(13)15/h4-5,7,9,15H,3,6,8,10-11,23H2,1-2H3,(H2,22,26)(H,24,25)/t15-/m0/s1/f/h24H,22H2 |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1670.057552 |
| Input SMILES | CCOC(=O)c1c(NC(=O)C[NH2+][C@H]2CCCc3c2cccc3)sc(c1C)C(=O)N |
| Number of orbitals | 491 |
| Number of virtual orbitals | 381 |
| Standard InChI | InChI=1S/C21H26N3O4S/c1-3-28-21(27)17-12(2)18(19(22)26)29-20(17)24-16(25)11-23-15-10-6-8-13-7-4-5-9-14(13)15/h4-5,7,9,15H,3,6,8,10-11,23H2,1-2H3,(H2,22,26)(H,24,25)/t15-/m0/s1 |
| Total Energy | -1670.030869 |
| Entropy | 2.971021D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1670.029925 |
| Standard InChI Key | InChIKey=KJZHMPUTIQGLLS-HNNXBMFYSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](NC(=O)C[NH2][C@H]2CCC[C]3[CH][CH][CH][CH][C]23)SC(=C1C)C(N)=O |
| SMILES | CCOC(=O)[C]1[C](SC(=[C]1C)C(=O)N)NC(=O)C[NH2][C@H]1CCC[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1670.118506 |
| Thermal correction to Energy | 0.517966 |
| Thermal correction to Enthalpy | 0.51891 |
| Thermal correction to Gibbs energy | 0.430329 |
