| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc(c1)[N-]S(=O)(=O)c2c(c3c(s2)C[NH+](CC3)Cc4cccc(c4)O)C(=O)OC)C |
| Molar mass | 486.12832 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.87872 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.506285 |
| InChI | InChI=1/C24H26N2O5S2/c1-15-9-16(2)11-18(10-15)25-33(29,30)24-22(23(28)31-3)20-7-8-26(14-21(20)32-24)13-17-5-4-6-19(27)12-17/h4-6,9-12,26-27H,7-8,13-14H2,1-3H3 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2201.534157 |
| Input SMILES | COC(=O)c1c2CC[NH+](Cc2sc1S(=O)(=O)[N-]c1cc(C)cc(c1)C)Cc1cccc(c1)O |
| Number of orbitals | 555 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C24H26N2O5S2/c1-15-9-16(2)11-18(10-15)25-33(29,30)24-22(23(28)31-3)20-7-8-26(14-21(20)32-24)13-17-5-4-6-19(27)12-17/h4-6,9-12,26-27H,7-8,13-14H2,1-3H3 |
| Total Energy | -2201.504059 |
| Entropy | 3.264364D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2201.503115 |
| Standard InChI Key | InChIKey=GOUBFIDTGUMEPY-UHFFFAOYSA-N |
| Final Isomeric SMILES | COC(=O)[C]1[C](SC2=C1CC[NH](C[C]3[CH][CH][CH][C](O)[CH]3)C2)[S]([O])([O])[N][C]4[CH][C](C)[CH][C](C)[CH]4 |
| SMILES | COC(=O)[C]1[C]2=C(S[C]1[S]([N][C]1[CH][C]([CH][C]([CH]1)C)C)([O])[O])C[NH](CC2)C[C]1[CH][CH][CH][C]([CH]1)O |
| Gibbs energy | -2201.600442 |
| Thermal correction to Energy | 0.536382 |
| Thermal correction to Enthalpy | 0.537326 |
| Thermal correction to Gibbs energy | 0.439999 |
