| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1CSc2nc3ccccc3s2)[C@@H]4[C@H]5C(=c6ccccc6=[NH+]5)C[C@@H](N4)C(=O)OC |
| Molar mass | 516.14156 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.88034 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.531244 |
| InChI | InChI=1/C28H27N3O3S2/c1-33-23-12-11-16(13-17(23)15-35-28-31-21-9-5-6-10-24(21)36-28)25-26-19(14-22(30-25)27(32)34-2)18-7-3-4-8-20(18)29-26/h3-13,20,22,25-26,29-30H,14-15H2,1-2H3/t20-,22-,25-,26-/m1/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2257.668155 |
| Input SMILES | COC(=O)[C@@H]1N[C@H](c2ccc(c(c2)CSc2nc3c(s2)cccc3)OC)[C@H]2C(=c3ccccc3=[NH+]2)C1 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C28H27N3O3S2/c1-33-23-12-11-16(13-17(23)15-35-28-31-21-9-5-6-10-24(21)36-28)25-26-19(14-22(30-25)27(32)34-2)18-7-3-4-8-20(18)29-26/h3-13,20,22,25-26,29-30H,14-15H2,1-2H3/t20-,22-,25-,26-/m1/s1 |
| Total Energy | -2257.638146 |
| Entropy | 3.276270D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2257.637202 |
| Standard InChI Key | InChIKey=DMZYDPVAYPXRKJ-SUVBRTNGSA-N |
| Final Isomeric SMILES | COC(=O)[C@H]1CC2=C3C=CC=C[C@H]3N[C@H]2[C@H](N1)c4ccc(OC)c(CSc5sc6ccccc6n5)c4 |
| SMILES | COC(=O)[C@H]1CC2=C3C=CC=C[C@H]3N[C@H]2[C@H](N1)c1ccc(c(c1)CSc1nc2c(s1)cccc2)OC |
| Gibbs energy | -2257.734884 |
| Thermal correction to Energy | 0.561253 |
| Thermal correction to Enthalpy | 0.562197 |
| Thermal correction to Gibbs energy | 0.464516 |
