| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)C[NH2+]CCN(c2ccc(cc2)Cl)S(=O)(=O)c3ccc(c(c3)OC)OC |
| Molar mass | 475.14583 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.19304 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.528028 |
| InChI | InChI=1/C24H28ClN2O4S/c1-18-4-6-19(7-5-18)17-26-14-15-27(21-10-8-20(25)9-11-21)32(28,29)22-12-13-23(30-2)24(16-22)31-3/h4-13,16H,14-15,17,26H2,1-3H3 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2189.660651 |
| Input SMILES | COc1cc(ccc1OC)S(=O)(=O)N(c1ccc(cc1)Cl)CC[NH2+]Cc1ccc(cc1)C |
| Number of orbitals | 544 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C24H28ClN2O4S/c1-18-4-6-19(7-5-18)17-26-14-15-27(21-10-8-20(25)9-11-21)32(28,29)22-12-13-23(30-2)24(16-22)31-3/h4-13,16H,14-15,17,26H2,1-3H3 |
| Total Energy | -2189.630992 |
| Entropy | 3.278652D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2189.630048 |
| Standard InChI Key | InChIKey=AYVWGNCNHWROCL-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)[S]([O])(=O)N(CC[NH2]C[C]2[CH][CH][C](C)[CH][CH]2)[C]3[CH][CH][C](Cl)[CH][CH]3 |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC)[S@@]([O])(=O)N([C]1[CH][CH][C]([CH][CH]1)Cl)CC[NH2]C[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -2189.727801 |
| Thermal correction to Energy | 0.557687 |
| Thermal correction to Enthalpy | 0.558631 |
| Thermal correction to Gibbs energy | 0.460879 |
