| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1O[C@@H](C)C(=O)N[n+]2c(csc2Nc3ccccc3OC)c4ccc(cc4)OC)Cl |
| Molar mass | 524.14108 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.92583 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.536684 |
| InChI | InChI=1/C27H27ClN3O4S/c1-17-15-20(28)11-14-24(17)35-18(2)26(32)30-31-23(19-9-12-21(33-3)13-10-19)16-36-27(31)29-22-7-5-6-8-25(22)34-4/h5-16,18,29H,1-4H3,(H,30,32)/t18-/m0/s1/f/h30H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2357.189525 |
| Input SMILES | COc1ccc(cc1)c1csc([n+]1NC(=O)[C@@H](Oc1ccc(cc1C)Cl)C)Nc1ccccc1OC |
| Number of orbitals | 602 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C27H27ClN3O4S/c1-17-15-20(28)11-14-24(17)35-18(2)26(32)30-31-23(19-9-12-21(33-3)13-10-19)16-36-27(31)29-22-7-5-6-8-25(22)34-4/h5-16,18,29H,1-4H3,(H,30,32)/t18-/m0/s1 |
| Total Energy | -2357.157065 |
| Entropy | 3.499011D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2357.15612 |
| Standard InChI Key | InChIKey=JFJMQKMXIZTMPH-SFHVURJKSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)C2=CS[C](N[C]3[CH][CH][CH][CH][C]3OC)N2NC(=O)[C@H](C)O[C]4[CH][CH][C](Cl)[CH][C]4C |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)C1=CS[C]([N]1NC(=O)[C@@H](O[C]1[CH][CH][C]([CH][C]1C)Cl)C)[NH][C]1[CH][CH][CH][CH][C]1OC |
| Gibbs energy | -2357.260443 |
| Thermal correction to Energy | 0.569144 |
| Thermal correction to Enthalpy | 0.570089 |
| Thermal correction to Gibbs energy | 0.465766 |
