| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)n2ccnc2SCC(=O)Nc3cccc(c3)S(=O)(=O)NC4=[NH+]CCC4)C |
| Molar mass | 484.14771 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.48934 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.507862 |
| InChI | InChI=1/C23H26N5O3S2/c1-16-8-9-17(2)20(13-16)28-12-11-25-23(28)32-15-22(29)26-18-5-3-6-19(14-18)33(30,31)27-21-7-4-10-24-21/h3,5-6,8-9,11-14H,4,7,10,15H2,1-2H3,(H,26,29)(H2,24,27,30,31)/f/h24,26-27H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2177.213281 |
| Input SMILES | O=C(Nc1cccc(c1)S(=O)(=O)NC1=[NH+]CCC1)CSc1nccn1c1cc(C)ccc1C |
| Number of orbitals | 555 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C23H26N5O3S2/c1-16-8-9-17(2)20(13-16)28-12-11-25-23(28)32-15-22(29)26-18-5-3-6-19(14-18)33(30,31)27-21-7-4-10-24-21/h3,5-6,8-9,11-14H,4,7,10,15H2,1-2H3,(H,26,29)(H2,24,27,30,31) |
| Total Energy | -2177.183131 |
| Entropy | 3.418816D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2177.182187 |
| Standard InChI Key | InChIKey=QYESGXQTQMJZFE-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](C)[C]([CH]1)N2C=C[N][C]2SCC(=O)N[C]3[CH][CH][CH][C]([CH]3)[S]([O])(=O)N[C]4CCCN4 |
| SMILES | O=C(N[C]1[CH][CH][CH][C]([CH]1)[S@]([O])(=O)[NH][C]1[NH]CCC1)CS[C]1[N][CH]=C[N]1[C]1[CH][C]([CH][CH][C]1C)C |
| Gibbs energy | -2177.284119 |
| Thermal correction to Energy | 0.538012 |
| Thermal correction to Enthalpy | 0.538956 |
| Thermal correction to Gibbs energy | 0.437024 |
