| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)NCC(=O)OCC(=O)NC(=O)NCc2ccco2 |
| Molar mass | 409.09437 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.85536 |
| Number of basis functions | 462 |
| Zero Point Vibrational Energy | 0.389356 |
| InChI | InChI=1/C17H19N3O7S/c1-12-4-6-14(7-5-12)28(24,25)19-10-16(22)27-11-15(21)20-17(23)18-9-13-3-2-8-26-13/h2-8,19H,9-11H2,1H3,(H2,18,20,21,23)/f/h18,20H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1739.278538 |
| Input SMILES | O=C(NC(=O)NCc1ccco1)COC(=O)CNS(=O)(=O)c1ccc(cc1)C |
| Number of orbitals | 462 |
| Number of virtual orbitals | 355 |
| Standard InChI | InChI=1S/C17H19N3O7S/c1-12-4-6-14(7-5-12)28(24,25)19-10-16(22)27-11-15(21)20-17(23)18-9-13-3-2-8-26-13/h2-8,19H,9-11H2,1H3,(H2,18,20,21,23) |
| Total Energy | -1739.252141 |
| Entropy | 3.148248D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1739.251197 |
| Standard InChI Key | InChIKey=UOKYAHFEOQNKQA-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[S](=O)(=O)NCC(=O)OCC(=O)NC(=O)NCc2occc2 |
| SMILES | O=C(NC(=O)NCC1=[CH][CH]=CO1)COC(=O)CNS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1739.345062 |
| Thermal correction to Energy | 0.415753 |
| Thermal correction to Enthalpy | 0.416697 |
| Thermal correction to Gibbs energy | 0.322832 |
