| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)[nH]c(n2)S[C@@H]3C(=c4cc(ccc4=[NH+]C3=O)Cl)c5ccccc5 |
| Molar mass | 418.07809 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.13666 |
| Number of basis functions | 477 |
| Zero Point Vibrational Energy | 0.376999 |
| InChI | InChI=1/C23H17ClN3OS/c1-13-7-9-18-19(11-13)27-23(26-18)29-21-20(14-5-3-2-4-6-14)16-12-15(24)8-10-17(16)25-22(21)28/h2-12,21H,1H3,(H,25,28)(H,26,27)/t21-/m1/s1/f/h25,27H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1975.499598 |
| Input SMILES | Cc1ccc2c(c1)[nH]c(n2)S[C@H]1C(=O)[NH+]=c2c(=C1c1ccccc1)cc(cc2)Cl |
| Number of orbitals | 477 |
| Number of virtual orbitals | 369 |
| Standard InChI | InChI=1S/C23H17ClN3OS/c1-13-7-9-18-19(11-13)27-23(26-18)29-21-20(14-5-3-2-4-6-14)16-12-15(24)8-10-17(16)25-22(21)28/h2-12,21H,1H3,(H,25,28)(H,26,27)/t21-/m1/s1 |
| Total Energy | -1975.476864 |
| Entropy | 2.675063D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1975.475919 |
| Standard InChI Key | InChIKey=XSEWPNYLJJUMHI-OAQYLSRUSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]2[N][C](N[C]2[CH]1)S[C@@H]3[C]([C]4[CH][CH][CH][CH][CH]4)[C]5C=C(Cl)[CH][CH][C]5NC3=O |
| SMILES | O=C1N[C]2[CH][CH][C](=[CH][C]2[C]([C]2[CH][CH][CH][CH][CH]2)[C@H]1S[C]1[N][C]2[C]([CH][C]([CH][CH]2)C)N1)Cl |
| Gibbs energy | -1975.555676 |
| Thermal correction to Energy | 0.399733 |
| Thermal correction to Enthalpy | 0.400677 |
| Thermal correction to Gibbs energy | 0.320921 |
