| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc[nH+]c(c1)N[C@H](c2ccc3c(c2)OCO3)c4c(c(sc4NC(=O)c5ccco5)C)C |
| Molar mass | 462.14875 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.5416 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.488803 |
| InChI | InChI=1/C25H24N3O4S/c1-14-8-9-26-21(11-14)27-23(17-6-7-18-20(12-17)32-13-31-18)22-15(2)16(3)33-25(22)28-24(29)19-5-4-10-30-19/h4-12,23,26-27H,13H2,1-3H3,(H,28,29)/t23-/m1/s1/f/h28H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1820.30198 |
| Input SMILES | Cc1cc[nH+]c(c1)N[C@@H](c1c(sc(c1C)C)NC(=O)c1ccco1)c1ccc2c(c1)OCO2 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C25H24N3O4S/c1-14-8-9-26-21(11-14)27-23(17-6-7-18-20(12-17)32-13-31-18)22-15(2)16(3)33-25(22)28-24(29)19-5-4-10-30-19/h4-12,23,26-27H,13H2,1-3H3,(H,28,29)/t23-/m1/s1 |
| Total Energy | -1820.273528 |
| Entropy | 3.134127D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1820.272583 |
| Standard InChI Key | InChIKey=IFJNMGFUPYWNMV-HSZRJFAPSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](NC=C1)N[C@H]([C]2[CH][CH][C]3OCO[C]3[CH]2)c4c(C)c(C)sc4NC(=O)c5occc5 |
| SMILES | O=C(C1=[CH][CH]=CO1)NC1=[C]([C](=C(S1)C)C)[C@@H]([C]1[CH][CH][C]2[C]([CH]1)OCO2)[NH][C]1[CH][C]([CH]=CN1)C |
| Gibbs energy | -1820.366027 |
| Thermal correction to Energy | 0.517255 |
| Thermal correction to Enthalpy | 0.5182 |
| Thermal correction to Gibbs energy | 0.424756 |
