| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1S(=O)(=O)NC2CCCC2)C(=O)NCC3(CCCCC3)[NH+]4CCOCC4 |
| Molar mass | 480.25322 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.34542 |
| Number of basis functions | 575 |
| Zero Point Vibrational Energy | 0.668404 |
| InChI | InChI=1/C24H38N3O5S/c1-31-21-10-9-19(17-22(21)33(29,30)26-20-7-3-4-8-20)23(28)25-18-24(11-5-2-6-12-24)27-13-15-32-16-14-27/h9-10,17,20,26-27H,2-8,11-16,18H2,1H3,(H,25,28)/f/h25H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1865.20567 |
| Input SMILES | COc1ccc(cc1S(=O)(=O)NC1CCCC1)C(=O)NCC1(CCCCC1)[NH+]1CCOCC1 |
| Number of orbitals | 575 |
| Number of virtual orbitals | 446 |
| Standard InChI | InChI=1S/C24H38N3O5S/c1-31-21-10-9-19(17-22(21)33(29,30)26-20-7-3-4-8-20)23(28)25-18-24(11-5-2-6-12-24)27-13-15-32-16-14-27/h9-10,17,20,26-27H,2-8,11-16,18H2,1H3,(H,25,28) |
| Total Energy | -1865.17555 |
| Entropy | 3.216871D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1865.174605 |
| Standard InChI Key | InChIKey=XBMYVVCOYRHUGS-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1[S](=O)(=O)NC2CCCC2)[C]([O])NCC3(CCCCC3)[NH]4CCOCC4 |
| SMILES | CO[C]1[CH][CH][C]([CH][C]1S(=O)(=O)NC1CCCC1)[C]([O])NCC1(CCCCC1)[NH]1CCOCC1 |
| Gibbs energy | -1865.270516 |
| Thermal correction to Energy | 0.698524 |
| Thermal correction to Enthalpy | 0.699468 |
| Thermal correction to Gibbs energy | 0.603558 |
