| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCON(c1ccccc1O)C(=O)[C@H]2CC(=C3[NH+]2Cc4ccccc4N3)S(=O)(=O)Oc5ccccc5 |
| Molar mass | 508.15423 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.0725 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.532045 |
| InChI | InChI=1/C26H27N3O6S/c1-2-34-29(21-14-8-9-15-23(21)30)26(31)22-16-24(36(32,33)35-19-11-4-3-5-12-19)25-27-20-13-7-6-10-18(20)17-28(22)25/h3-15,22,27-28,30H,2,16-17H2,1H3,(H,32,33)/t22-/m1/s1/f/h32H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2008.87167 |
| Input SMILES | CCON(C(=O)[C@H]1CC(=C2[NH+]1Cc1ccccc1N2)S(=O)(=O)Oc1ccccc1)c1ccccc1O |
| Number of orbitals | 596 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C26H27N3O6S/c1-2-34-29(21-14-8-9-15-23(21)30)26(31)22-16-24(36(32,33)35-19-11-4-3-5-12-19)25-27-20-13-7-6-10-18(20)17-28(22)25/h3-15,22,27-28,30H,2,16-17H2,1H3,(H,32,33)/t22-/m1/s1 |
| Total Energy | -2008.842204 |
| Entropy | 3.204360D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2008.84126 |
| Standard InChI Key | InChIKey=RSQMIQSMYMSXDX-JOCHJYFZSA-N |
| Final Isomeric SMILES | CCON(C(=O)[C@H]1CC(=C2Nc3ccccc3C[NH]12)[S](O)(=O)Oc4ccccc4)c5ccccc5O |
| SMILES | CCON(c1ccccc1O)C(=O)[C@H]1CC(=C2[NH]1Cc1ccccc1N2)[S@@](=O)(Oc1ccccc1)O |
| Gibbs energy | -2008.936798 |
| Thermal correction to Energy | 0.561511 |
| Thermal correction to Enthalpy | 0.562455 |
| Thermal correction to Gibbs energy | 0.466917 |
