| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc([nH]c(=O)c1CNC(=O)NC[C@H](COc2ccc3c(c2)OCO3)O)C |
| Molar mass | 389.15869 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.02433 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.447001 |
| InChI | InChI=1/C19H23N3O6/c1-11-5-12(2)22-18(24)15(11)8-21-19(25)20-7-13(23)9-26-14-3-4-16-17(6-14)28-10-27-16/h3-6,13,23H,7-10H2,1-2H3,(H,22,24)(H2,20,21,25)/t13-/m1/s1/f/h20-22H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1344.979639 |
| Input SMILES | O[C@@H](COc1ccc2c(c1)OCO2)CNC(=O)NCc1c(C)cc([nH]c1=O)C |
| Number of orbitals | 466 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C19H23N3O6/c1-11-5-12(2)22-18(24)15(11)8-21-19(25)20-7-13(23)9-26-14-3-4-16-17(6-14)28-10-27-16/h3-6,13,23H,7-10H2,1-2H3,(H,22,24)(H2,20,21,25)/t13-/m1/s1 |
| Total Energy | -1344.954051 |
| Entropy | 2.921281D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1344.953107 |
| Standard InChI Key | InChIKey=RKGPXIBGWJFHJU-CYBMUJFWSA-N |
| Final Isomeric SMILES | CC1=CC(=C(CNC(=O)NC[C@@H](O)CO[C]2[CH][CH][C]3OCO[C]3[CH]2)C(=O)N1)C |
| SMILES | O[C@@H](CO[C]1[CH][CH][C]2[C]([CH]1)OCO2)CNC(=O)NC[C]1[C](=O)NC(=[CH][C]=1C)C |
| Gibbs energy | -1345.040205 |
| Thermal correction to Energy | 0.472589 |
| Thermal correction to Enthalpy | 0.473533 |
| Thermal correction to Gibbs energy | 0.386435 |
