| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)Sc1cc(ccc1/C(=N/S(=O)(=O)C)/[O-])c2ccc(cc2)CC[NH2+]C[C@@H](c3c[nH+]ccc3N)O |
| Molar mass | 529.19432 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 4.3663 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.61261 |
| InChI | InChI=1/C26H38N4O4S2/c1-17(2)35-25-14-20(8-9-21(25)26(32)30-36(3,33)34)19-6-4-18(5-7-19)10-12-29-16-24(31)22-15-28-13-11-23(22)27/h4-9,11,13-14,17,22-24,28,31H,10,12,15-16,27,29H2,1-3H3,(H2,30,32,33,34)/t22-,23-,24-/m0/s1/f/h30,33H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2315.011493 |
| Input SMILES | CC(Sc1cc(ccc1/C(=N/S(=O)(=O)C)/[O-])c1ccc(cc1)CC[NH2+]C[C@@H](c1c[nH+]ccc1N)O)C |
| Number of orbitals | 614 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C26H38N4O4S2/c1-17(2)35-25-14-20(8-9-21(25)26(32)30-36(3,33)34)19-6-4-18(5-7-19)10-12-29-16-24(31)22-15-28-13-11-23(22)27/h4-9,11,13-14,17,22-24,28,31H,10,12,15-16,27,29H2,1-3H3,(H2,30,32,33,34)/t22-,23-,24-/m0/s1 |
| Total Energy | -2314.977155 |
| Entropy | 3.704847D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2314.976211 |
| Standard InChI Key | InChIKey=WJZTVTSEMLPFBJ-HJOGWXRNSA-N |
| Final Isomeric SMILES | CC(C)Sc1cc(ccc1C(=O)N[S](C)(O)=O)c2ccc(CC[NH2]C[C@H](O)[C@H]3CNC=C[C@@H]3N)cc2 |
| SMILES | CC(Sc1cc(ccc1C(=O)N[S@@](=O)(O)C)c1ccc(cc1)CC[NH2]C[C@@H]([C@H]1CNC=C[C@@H]1N)O)C |
| Gibbs energy | -2315.086671 |
| Thermal correction to Energy | 0.646948 |
| Thermal correction to Enthalpy | 0.647892 |
| Thermal correction to Gibbs energy | 0.537432 |
