| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccccc1C[NH+]2CCC(CC2)CNS(=O)(=O)c3ccc4c(c3)NC(=O)CCS4 |
| Molar mass | 476.16778 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.04447 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.557919 |
| InChI | InChI=1/C23H30N3O4S2/c1-30-21-5-3-2-4-18(21)16-26-11-8-17(9-12-26)15-24-32(28,29)19-6-7-22-20(14-19)25-23(27)10-13-31-22/h2-7,14,17,26H,8-13,15-16H2,1H3,(H,25,27)(H,24,28,29)/f/h24-25H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2145.446344 |
| Input SMILES | COc1ccccc1C[NH+]1CCC(CC1)CNS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2 |
| Number of orbitals | 548 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C23H30N3O4S2/c1-30-21-5-3-2-4-18(21)16-26-11-8-17(9-12-26)15-24-32(28,29)19-6-7-22-20(14-19)25-23(27)10-13-31-22/h2-7,14,17,26H,8-13,15-16H2,1H3,(H,25,27)(H,24,28,29) |
| Total Energy | -2145.418073 |
| Entropy | 3.121348D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2145.417129 |
| Standard InChI Key | InChIKey=VVFILFCAOVAJSI-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1C[NH]2CCC(CC2)CN[S]([O])(=O)[C]3[CH][CH][C]4SCCC(=O)N[C]4[CH]3 |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1C[NH]1CC[C@H](CC1)CN[S@]([O])(=O)[C]1[CH][CH][C]2[C]([CH]1)NC(=O)CCS2 |
| Gibbs energy | -2145.510192 |
| Thermal correction to Energy | 0.58619 |
| Thermal correction to Enthalpy | 0.587134 |
| Thermal correction to Gibbs energy | 0.494072 |
