| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccc(cc1)S(=O)(=O)Nc2cc3c(cc2SC4CCCCC4)n(c(=O)n3C)C |
| Molar mass | 473.18069 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.50324 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.563181 |
| InChI | InChI=1/C24H31N3O3S2/c1-16(2)17-10-12-19(13-11-17)32(29,30)25-20-14-21-22(27(4)24(28)26(21)3)15-23(20)31-18-8-6-5-7-9-18/h10-16,18,25H,5-9H2,1-4H3 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2109.26932 |
| Input SMILES | CC(c1ccc(cc1)S(=O)(=O)Nc1cc2c(cc1SC1CCCCC1)n(c(=O)n2C)C)C |
| Number of orbitals | 550 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C24H31N3O3S2/c1-16(2)17-10-12-19(13-11-17)32(29,30)25-20-14-21-22(27(4)24(28)26(21)3)15-23(20)31-18-8-6-5-7-9-18/h10-16,18,25H,5-9H2,1-4H3 |
| Total Energy | -2109.239471 |
| Entropy | 3.166124D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2109.238527 |
| Standard InChI Key | InChIKey=OVZIFPJBWSBFQB-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][CH][C]([CH][CH]1)[S](=O)(=O)N[C]2[CH][C]3[C]([CH][C]2SC4CCCCC4)N(C)C(=O)N3C |
| SMILES | O=C1N(C)[C]2[C]([CH][C]([C]([CH]2)SC2CCCCC2)NS(=O)(=O)[C]2[CH][CH][C]([CH][CH]2)C(C)C)N1C |
| Gibbs energy | -2109.332925 |
| Thermal correction to Energy | 0.59303 |
| Thermal correction to Enthalpy | 0.593974 |
| Thermal correction to Gibbs energy | 0.499575 |
