| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CSc1ccc(cc1)c2ccc3n(c2=O)C[C@H]4C[C@@H]3C[NH+](C4)Cc5cccs5 |
| Molar mass | 409.14083 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.20799 |
| Number of basis functions | 478 |
| Zero Point Vibrational Energy | 0.475539 |
| InChI | InChI=1/C23H25N2OS2/c1-27-19-6-4-17(5-7-19)21-8-9-22-18-11-16(13-25(22)23(21)26)12-24(14-18)15-20-3-2-10-28-20/h2-10,16,18,24H,11-15H2,1H3/t16-,18+/m0/s1 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1863.634792 |
| Input SMILES | CSc1ccc(cc1)c1ccc2n(c1=O)C[C@H]1C[C@@H]2C[NH+](C1)Cc1cccs1 |
| Number of orbitals | 478 |
| Number of virtual orbitals | 370 |
| Standard InChI | InChI=1S/C23H25N2OS2/c1-27-19-6-4-17(5-7-19)21-8-9-22-18-11-16(13-25(22)23(21)26)12-24(14-18)15-20-3-2-10-28-20/h2-10,16,18,24H,11-15H2,1H3/t16-,18+/m0/s1 |
| Total Energy | -1863.611987 |
| Entropy | 2.688647D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1863.611042 |
| Standard InChI Key | InChIKey=RCFOJAPFCTYKTK-FUHWJXTLSA-N |
| Final Isomeric SMILES | CS[C]1[CH][CH][C]([CH][CH]1)C2=CC=C3[C@@H]4C[C@H](CN3C2=O)C[NH](C4)Cc5sccc5 |
| SMILES | CS[C]1[CH][CH][C]([CH][CH]1)C1=[CH][CH]=C2N(C1=O)C[C@H]1C[C@@H]2C[NH](C1)CC1=[CH][CH]=[CH]S1 |
| Gibbs energy | -1863.691204 |
| Thermal correction to Energy | 0.498344 |
| Thermal correction to Enthalpy | 0.499289 |
| Thermal correction to Gibbs energy | 0.419127 |
