| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1[N+](=O)[O-])OCC(=O)Nc2c(c3c(s2)C[C@@H](CC3)C)C(=O)N |
| Molar mass | 403.12019 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.28909 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.417868 |
| InChI | InChI=1/C19H21N3O5S/c1-10-3-5-13-15(7-10)28-19(17(13)18(20)24)21-16(23)9-27-12-4-6-14(22(25)26)11(2)8-12/h4,6,8,10H,3,5,7,9H2,1-2H3,(H2,20,24)(H,21,23)/t10-/m1/s1/f/h21H,20H2 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1666.39333 |
| Input SMILES | C[C@@H]1CCc2c(C1)sc(c2C(=O)N)NC(=O)COc1ccc(c(c1)C)[N+](=O)[O-] |
| Number of orbitals | 466 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C19H21N3O5S/c1-10-3-5-13-15(7-10)28-19(17(13)18(20)24)21-16(23)9-27-12-4-6-14(22(25)26)11(2)8-12/h4,6,8,10H,3,5,7,9H2,1-2H3,(H2,20,24)(H,21,23)/t10-/m1/s1 |
| Total Energy | -1666.36841 |
| Entropy | 2.858393D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1666.367466 |
| Standard InChI Key | InChIKey=OZAJFQOBZUTOPM-SNVBAGLBSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([CH][CH][C]1N([O])[O])OCC(=O)N[C]2SC3=C(CC[C@@H](C)C3)[C]2C(N)=O |
| SMILES | C[C@@H]1CC[C]2=C(C1)S[C]([C]2C(=O)N)NC(=O)CO[C]1[CH][CH][C]([C]([CH]1)C)[N]([O])[O] |
| Gibbs energy | -1666.452689 |
| Thermal correction to Energy | 0.442787 |
| Thermal correction to Enthalpy | 0.443731 |
| Thermal correction to Gibbs energy | 0.358508 |
