| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN([C@@H]1CCS(=O)(=O)C1)C(=O)CSc2nc3ccccc3c(=O)n2CCCCCC(=O)[O-] |
| Molar mass | 480.1263 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.84336 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.497289 |
| InChI | InChI=1/C21H26N3O6S2/c1-23(15-10-12-32(29,30)14-15)18(25)13-31-21-22-17-8-5-4-7-16(17)20(28)24(21)11-6-2-3-9-19(26)27/h4-5,7-8,15H,2-3,6,9-14H2,1H3/t15-/m1/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2217.425091 |
| Input SMILES | [O-]C(=O)CCCCCn1c(SCC(=O)N([C@@H]2CCS(=O)(=O)C2)C)nc2c(c1=O)cccc2 |
| Number of orbitals | 540 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C21H26N3O6S2/c1-23(15-10-12-32(29,30)14-15)18(25)13-31-21-22-17-8-5-4-7-16(17)20(28)24(21)11-6-2-3-9-19(26)27/h4-5,7-8,15H,2-3,6,9-14H2,1H3/t15-/m1/s1 |
| Total Energy | -2217.395276 |
| Entropy | 3.349589D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2217.394332 |
| Standard InChI Key | InChIKey=IGOUJGNMDVWJFH-OAHLLOKOSA-N |
| Final Isomeric SMILES | CN([C@@H]1CC[S]([O])(=O)C1)C(=O)CS[C]2[N][C]3[CH][CH][CH][CH][C]3C(=O)N2CCCCC[C]([O])[O] |
| SMILES | O=C(N([C@@H]1CC[S@](=O)([O])C1)C)CS[C]1[N][C]2[CH][CH][CH][CH][C]2C(=O)N1CCCCC[C]([O])[O] |
| Gibbs energy | -2217.4942 |
| Thermal correction to Energy | 0.527104 |
| Thermal correction to Enthalpy | 0.528048 |
| Thermal correction to Gibbs energy | 0.42818 |
