| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)S(=O)(=O)c1ccc(c(c1)N2CC[NH2+][C@@H](C2)Cc3ccccc3)NS(=O)(=O)Cc4ccccc4 |
| Molar mass | 528.19908 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.92283 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.628591 |
| InChI | InChI=1/C27H34N3O4S2/c1-21(2)36(33,34)25-13-14-26(29-35(31,32)20-23-11-7-4-8-12-23)27(18-25)30-16-15-28-24(19-30)17-22-9-5-3-6-10-22/h3-14,18,21,24,29H,15-17,19-20,28H2,1-2H3/t24-/m1/s1 |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2299.084586 |
| Input SMILES | CC(S(=O)(=O)c1ccc(c(c1)N1CC[NH2+][C@@H](C1)Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C |
| Number of orbitals | 616 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C27H34N3O4S2/c1-21(2)36(33,34)25-13-14-26(29-35(31,32)20-23-11-7-4-8-12-23)27(18-25)30-16-15-28-24(19-30)17-22-9-5-3-6-10-22/h3-14,18,21,24,29H,15-17,19-20,28H2,1-2H3/t24-/m1/s1 |
| Total Energy | -2299.052566 |
| Entropy | 3.437498D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2299.051622 |
| Standard InChI Key | InChIKey=YZYAJOFKDQBSAI-XMMPIXPASA-N |
| Final Isomeric SMILES | CC(C)[S]([O])(=O)[C]1[CH][CH][C](N[S](=O)(=O)C[C]2[CH][CH][CH][CH][CH]2)[C]([CH]1)N3CC[NH2][C@H](C[C]4[CH][CH][CH][CH][CH]4)C3 |
| SMILES | CC([S@]([O])(=O)[C]1[CH][CH][C]([C]([CH]1)[N@@]1CC[NH2][C@@H](C1)C[C]1[CH][CH][CH][CH][CH]1)NS(=O)(=O)C[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -2299.154111 |
| Thermal correction to Energy | 0.66061 |
| Thermal correction to Enthalpy | 0.661554 |
| Thermal correction to Gibbs energy | 0.559066 |
