| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(=O)oc2c1cccc2OCC(=O)N3C[C@H](C4(C3)CC[NH2+]CC4)C(=O)NCCc5cccs5 |
| Molar mass | 510.20627 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.8235 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.612627 |
| InChI | InChI=1/C27H32N3O5S/c1-18-14-24(32)35-25-20(18)5-2-6-22(25)34-16-23(31)30-15-21(27(17-30)8-11-28-12-9-27)26(33)29-10-7-19-4-3-13-36-19/h2-6,13-14,21H,7-12,15-17,28H2,1H3,(H,29,33)/t21-/m0/s1/f/h29H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1975.471716 |
| Input SMILES | O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)COc1cccc2c1oc(=O)cc2C)NCCc1cccs1 |
| Number of orbitals | 608 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C27H32N3O5S/c1-18-14-24(32)35-25-20(18)5-2-6-22(25)34-16-23(31)30-15-21(27(17-30)8-11-28-12-9-27)26(33)29-10-7-19-4-3-13-36-19/h2-6,13-14,21H,7-12,15-17,28H2,1H3,(H,29,33)/t21-/m0/s1 |
| Total Energy | -1975.440987 |
| Entropy | 3.321382D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1975.440043 |
| Standard InChI Key | InChIKey=SQQUYGUWGXMXSD-NRFANRHFSA-N |
| Final Isomeric SMILES | CC1=CC(=O)Oc2c(OCC(=O)N3C[C@@H](C(=O)NCCc4sccc4)C5(CC[NH2]CC5)C3)cccc12 |
| SMILES | O=C([C@@H]1CN(CC21CC[NH2]CC2)C(=O)COc1cccc2c1oc(=O)cc2C)NCCc1cccs1 |
| Gibbs energy | -1975.53907 |
| Thermal correction to Energy | 0.643356 |
| Thermal correction to Enthalpy | 0.6443 |
| Thermal correction to Gibbs energy | 0.545274 |
