| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1CSCCNC(=O)[C@@H]2CCC[NH+](C2)Cc3nc(no3)c4ccc(cc4)Cl)F |
| Molar mass | 489.15273 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.76445 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.525507 |
| InChI | InChI=1/C24H27ClFN4O2S/c25-20-7-5-18(6-8-20)23-28-22(32-29-23)15-30-12-1-2-19(14-30)24(31)27-11-13-33-16-17-3-9-21(26)10-4-17/h3-10,19,30H,1-2,11-16H2,(H,27,31)/t19-/m1/s1/f/h27H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2247.771411 |
| Input SMILES | Fc1ccc(cc1)CSCCNC(=O)[C@@H]1CCC[NH+](C1)Cc1onc(n1)c1ccc(cc1)Cl |
| Number of orbitals | 557 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C24H27ClFN4O2S/c25-20-7-5-18(6-8-20)23-28-22(32-29-23)15-30-12-1-2-19(14-30)24(31)27-11-13-33-16-17-3-9-21(26)10-4-17/h3-10,19,30H,1-2,11-16H2,(H,27,31)/t19-/m1/s1 |
| Total Energy | -2247.742339 |
| Entropy | 3.359987D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2247.741395 |
| Standard InChI Key | InChIKey=YAKVMYIUAZWHRT-LJQANCHMSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)CSCCNC(=O)[C@@H]2CCC[NH](C[C]3[N][C]([N]O3)[C]4[CH][CH][C](Cl)[CH][CH]4)C2 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)CSCC[NH][C](=O)[C@@H]1CCC[NH](C1)C[C]1[N][C]([N]O1)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2247.841573 |
| Thermal correction to Energy | 0.55458 |
| Thermal correction to Enthalpy | 0.555524 |
| Thermal correction to Gibbs energy | 0.455345 |
