| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)S(=O)(=O)N2CCC(CC2)C(=O)NC[C@H](c3ccccc3Cl)[NH+](C)C |
| Molar mass | 478.19312 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69834 |
| Number of basis functions | 554 |
| Zero Point Vibrational Energy | 0.5932 |
| InChI | InChI=1/C24H33ClN3O3S/c1-17-9-10-23(18(2)15-17)32(30,31)28-13-11-19(12-14-28)24(29)26-16-22(27(3)4)20-7-5-6-8-21(20)25/h5-10,15,19,22,27H,11-14,16H2,1-4H3,(H,26,29)/t22-/m1/s1/f/h26H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2172.145266 |
| Input SMILES | C[NH+]([C@@H](c1ccccc1Cl)CNC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1C)C)C |
| Number of orbitals | 554 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C24H33ClN3O3S/c1-17-9-10-23(18(2)15-17)32(30,31)28-13-11-19(12-14-28)24(29)26-16-22(27(3)4)20-7-5-6-8-21(20)25/h5-10,15,19,22,27H,11-14,16H2,1-4H3,(H,26,29)/t22-/m1/s1 |
| Total Energy | -2172.11509 |
| Entropy | 3.252457D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2172.114145 |
| Standard InChI Key | InChIKey=NWEJCNJCLSSCHH-JOCHJYFZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([C](C)[CH]1)[S]([O])(=O)N2CCC(CC2)[C]([O])NC[C@H]([C]3[CH][CH][CH][CH][C]3Cl)[NH](C)C |
| SMILES | C[NH]([C@@H]([C]1[CH][CH][CH][CH][C]1Cl)CN[C]([O])[C@@H]1CCN(CC1)[S@]([O])(=O)[C]1[CH][CH][C]([CH][C]1C)C)C |
| Gibbs energy | -2172.211117 |
| Thermal correction to Energy | 0.623376 |
| Thermal correction to Enthalpy | 0.624321 |
| Thermal correction to Gibbs energy | 0.527349 |
