| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc2c1nc(s2)N(CCC[NH+]3CCOCC3)C(=O)c4cccc(c4)S(=O)(=O)C)Cl |
| Molar mass | 508.11315 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.67031 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.520653 |
| InChI | InChI=1/C23H27ClN3O4S2/c1-16-13-18(24)15-20-21(16)25-23(32-20)27(8-4-7-26-9-11-31-12-10-26)22(28)17-5-3-6-19(14-17)33(2,29)30/h3,5-6,13-15,26H,4,7-12H2,1-2H3 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2603.205654 |
| Input SMILES | Clc1cc(C)c2c(c1)sc(n2)N(C(=O)c1cccc(c1)S(=O)(=O)C)CCC[NH+]1CCOCC1 |
| Number of orbitals | 561 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C23H27ClN3O4S2/c1-16-13-18(24)15-20-21(16)25-23(32-20)27(8-4-7-26-9-11-31-12-10-26)22(28)17-5-3-6-19(14-17)33(2,29)30/h3,5-6,13-15,26H,4,7-12H2,1-2H3 |
| Total Energy | -2603.175923 |
| Entropy | 3.276136D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2603.174979 |
| Standard InChI Key | InChIKey=UYILMLUSQHYYIQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](Cl)[CH][C]2SC(=N[C]12)N(CCC[NH]3CCOCC3)C(=O)[C]4[CH][CH][CH][C]([CH]4)[S](C)(=O)=O |
| SMILES | Cl[C]1[CH][C]2[C]([C]([CH]1)C)N=C(S2)N(C(=O)[C]1[CH][CH][CH][C]([CH]1)S(=O)(=O)C)CCC[NH]1CCOCC1 |
| Gibbs energy | -2603.272657 |
| Thermal correction to Energy | 0.550384 |
| Thermal correction to Enthalpy | 0.551328 |
| Thermal correction to Gibbs energy | 0.45365 |
