| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](Cc1ccc2c(c1)OCO2)C[NH+]3CCC4(CC3)C(=O)N(C(=O)N4CCc5ccc(cc5)OC)C |
| Molar mass | 494.2655 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.21916 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.662897 |
| InChI | InChI=1/C28H36N3O5/c1-20(16-22-6-9-24-25(17-22)36-19-35-24)18-30-14-11-28(12-15-30)26(32)29(2)27(33)31(28)13-10-21-4-7-23(34-3)8-5-21/h4-9,17,20,30H,10-16,18-19H2,1-3H3/t20-/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1618.099548 |
| Input SMILES | COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CC[NH+](CC2)C[C@@H](Cc1ccc2c(c1)OCO2)C)C |
| Number of orbitals | 612 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C28H36N3O5/c1-20(16-22-6-9-24-25(17-22)36-19-35-24)18-30-14-11-28(12-15-30)26(32)29(2)27(33)31(28)13-10-21-4-7-23(34-3)8-5-21/h4-9,17,20,30H,10-16,18-19H2,1-3H3/t20-/m1/s1 |
| Total Energy | -1618.068216 |
| Entropy | 3.382022D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1618.067271 |
| Standard InChI Key | InChIKey=CHUUGAMASLHALG-HXUWFJFHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)CCN2C(=O)N(C)C(=O)C23CC[NH](CC3)C[C@H](C)C[C]4[CH][CH][C]5OCO[C]5[CH]4 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)CCN1C(=O)N(C(=O)[C@@]21CC[NH](CC2)C[C@@H](C[C]1[CH][CH][C]2[C]([CH]1)OCO2)C)C |
| Gibbs energy | -1618.168106 |
| Thermal correction to Energy | 0.694229 |
| Thermal correction to Enthalpy | 0.695174 |
| Thermal correction to Gibbs energy | 0.594339 |
