| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1NC(=O)[C@H](C)Nc2ccc3c(c2)OCO3)S(=O)(=O)N(C)C |
| Molar mass | 405.13584 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.16881 |
| Number of basis functions | 470 |
| Zero Point Vibrational Energy | 0.441044 |
| InChI | InChI=1/C19H23N3O5S/c1-12-5-7-15(28(24,25)22(3)4)10-16(12)21-19(23)13(2)20-14-6-8-17-18(9-14)27-11-26-17/h5-10,13,20H,11H2,1-4H3,(H,21,23)/t13-/m0/s1/f/h21H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1667.530456 |
| Input SMILES | C[C@@H](C(=O)Nc1cc(ccc1C)S(=O)(=O)N(C)C)Nc1ccc2c(c1)OCO2 |
| Number of orbitals | 470 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C19H23N3O5S/c1-12-5-7-15(28(24,25)22(3)4)10-16(12)21-19(23)13(2)20-14-6-8-17-18(9-14)27-11-26-17/h5-10,13,20H,11H2,1-4H3,(H,21,23)/t13-/m0/s1 |
| Total Energy | -1667.504676 |
| Entropy | 2.897937D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1667.503732 |
| Standard InChI Key | InChIKey=VFCHESTUDGEDLG-ZDUSSCGKSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1NC(=O)[C@H](C)N[C]2[CH][CH][C]3OCO[C]3[CH]2)[S](=O)(=O)N(C)C |
| SMILES | C[C@@H](C(=O)N[C]1[CH][C]([CH][CH][C]1C)S(=O)(=O)N(C)C)N[C]1[CH][CH][C]2[C]([CH]1)OCO2 |
| Gibbs energy | -1667.590134 |
| Thermal correction to Energy | 0.466823 |
| Thermal correction to Enthalpy | 0.467767 |
| Thermal correction to Gibbs energy | 0.381366 |
