| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCS(=O)(=O)c1nc(c(s1)NCc2ccco2)S(=O)(=O)c3ccc(cc3)C |
| Molar mass | 440.05344 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.17372 |
| Number of basis functions | 472 |
| Zero Point Vibrational Energy | 0.394008 |
| InChI | InChI=1/C18H20N2O5S3/c1-3-11-27(21,22)18-20-17(16(26-18)19-12-14-5-4-10-25-14)28(23,24)15-8-6-13(2)7-9-15/h4-10,19H,3,11-12H2,1-2H3 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -2368.428453 |
| Input SMILES | CCCS(=O)(=O)c1sc(c(n1)S(=O)(=O)c1ccc(cc1)C)NCc1ccco1 |
| Number of orbitals | 472 |
| Number of virtual orbitals | 357 |
| Standard InChI | InChI=1S/C18H20N2O5S3/c1-3-11-27(21,22)18-20-17(16(26-18)19-12-14-5-4-10-25-14)28(23,24)15-8-6-13(2)7-9-15/h4-10,19H,3,11-12H2,1-2H3 |
| Total Energy | -2368.401924 |
| Entropy | 3.081201D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2368.40098 |
| Standard InChI Key | InChIKey=BAULUFGGBVACRA-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCC[S]([O])(=O)C1=N[C]([C](NCc2occc2)S1)[S]([O])(=O)[C]3[CH][CH][C](C)[CH][CH]3 |
| SMILES | CCC[S@]([O])(=O)C1=[N][C]([C](S1)[NH]CC1=[CH][CH]=CO1)[S@@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -2368.492846 |
| Thermal correction to Energy | 0.420536 |
| Thermal correction to Enthalpy | 0.42148 |
| Thermal correction to Gibbs energy | 0.329614 |
