| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)Sc2ccccc2NC(=O)c3ccc(c(c3)Cl)[N-]S(=O)(=O)c4ccccc4 |
| Molar mass | 493.04474 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.30377 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.404412 |
| InChI | InChI=1/C25H18ClN2O3S2/c26-21-17-18(15-16-22(21)28-33(30,31)20-11-5-2-6-12-20)25(29)27-23-13-7-8-14-24(23)32-19-9-3-1-4-10-19/h1-17H,(H,27,29)/f/h27H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2544.769261 |
| Input SMILES | O=C(c1ccc(c(c1)Cl)[N-]S(=O)(=O)c1ccccc1)Nc1ccccc1Sc1ccccc1 |
| Number of orbitals | 543 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C25H18ClN2O3S2/c26-21-17-18(15-16-22(21)28-33(30,31)20-11-5-2-6-12-20)25(29)27-23-13-7-8-14-24(23)32-19-9-3-1-4-10-19/h1-17H,(H,27,29) |
| Total Energy | -2544.742449 |
| Entropy | 3.128526D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2544.741505 |
| Standard InChI Key | InChIKey=ABZCOYXONNZECJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][S]([O])([N][C]1[CH][CH][C]([CH][C]1Cl)C(=O)N[C]2[CH][CH][CH][CH][C]2S[C]3[CH][CH][CH][CH][CH]3)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=C([C]1[CH][CH][C]([C]([CH]1)Cl)[N][S]([O])([O])[C]1[CH][CH][CH][CH][CH]1)N[C]1[CH][CH][CH][CH][C]1S[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2544.834782 |
| Thermal correction to Energy | 0.431223 |
| Thermal correction to Enthalpy | 0.432167 |
| Thermal correction to Gibbs energy | 0.338891 |
