| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1OC[C@H](C[NH+](Cc2ccccc2Cl)C[C@@H]3CC(=NO3)c4ccc5c(c4)OCO5)O |
| Molar mass | 509.18433 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.35303 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.585086 |
| InChI | InChI=1/C28H30ClN2O5/c1-19-6-2-5-9-26(19)33-17-22(32)15-31(14-21-7-3-4-8-24(21)29)16-23-13-25(30-36-23)20-10-11-27-28(12-20)35-18-34-27/h2-12,22-23,31-32H,13-18H2,1H3/t22-,23-/m0/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2019.601729 |
| Input SMILES | O[C@@H](C[NH+](Cc1ccccc1Cl)C[C@H]1ON=C(C1)c1ccc2c(c1)OCO2)COc1ccccc1C |
| Number of orbitals | 604 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C28H30ClN2O5/c1-19-6-2-5-9-26(19)33-17-22(32)15-31(14-21-7-3-4-8-24(21)29)16-23-13-25(30-36-23)20-10-11-27-28(12-20)35-18-34-27/h2-12,22-23,31-32H,13-18H2,1H3/t22-,23-/m0/s1 |
| Total Energy | -2019.571028 |
| Entropy | 3.404897D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2019.570084 |
| Standard InChI Key | InChIKey=KFOBNRLBNFSRFC-GOTSBHOMSA-N |
| Final Isomeric SMILES | Cc1ccccc1OC[C@@H](O)C[NH](C[C@@H]2CC(=NO2)c3ccc4OCOc4c3)Cc5ccccc5Cl |
| SMILES | O[C@@H](C[NH](Cc1ccccc1Cl)C[C@H]1ON=C(C1)c1ccc2c(c1)OCO2)COc1ccccc1C |
| Gibbs energy | -2019.671601 |
| Thermal correction to Energy | 0.615788 |
| Thermal correction to Enthalpy | 0.616732 |
| Thermal correction to Gibbs energy | 0.515215 |
