| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)cc(c(=O)[nH]2)C[NH+](Cc3cccs3)Cc4nnnn4Cc5ccccc5 |
| Molar mass | 457.18106 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.94486 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.50787 |
| InChI | InChI=1/C25H25N6OS/c1-18-9-10-23-20(12-18)13-21(25(32)26-23)15-30(16-22-8-5-11-33-22)17-24-27-28-29-31(24)14-19-6-3-2-4-7-19/h2-13,30H,14-17H2,1H3,(H,26,32)/f/h26H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1759.590273 |
| Input SMILES | Cc1ccc2c(c1)cc(c(=O)[nH]2)C[NH+](Cc1nnnn1Cc1ccccc1)Cc1cccs1 |
| Number of orbitals | 549 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C25H25N6OS/c1-18-9-10-23-20(12-18)13-21(25(32)26-23)15-30(16-22-8-5-11-33-22)17-24-27-28-29-31(24)14-19-6-3-2-4-7-19/h2-13,30H,14-17H2,1H3,(H,26,32) |
| Total Energy | -1759.563804 |
| Entropy | 2.994667D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1759.56286 |
| Standard InChI Key | InChIKey=DBLLWOXLCHGDSD-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]2NC(=O)C(=C[C]2[CH]1)C[NH](C[C]3[N][N][N]N3C[C]4[CH][CH][CH][CH][CH]4)Cc5sccc5 |
| SMILES | C[C]1[CH][CH][C]2[C]([CH]1)[CH]=C(C(=O)N2)C[NH](C[C]1[N][N][N][N]1C[C]1[CH][CH][CH][CH][CH]1)CC1=[CH][CH]=[CH]S1 |
| Gibbs energy | -1759.652146 |
| Thermal correction to Energy | 0.534339 |
| Thermal correction to Enthalpy | 0.535283 |
| Thermal correction to Gibbs energy | 0.445998 |
