| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@H](N2C(=CSC2=N1)/C=C(/NCc3ccccc3)\[O-])c4ccccc4OC)C(=O)OC(C)(C)C |
| Molar mass | 504.1957 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.19628 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.572661 |
| InChI | InChI=1/C28H30N3O4S/c1-18-24(26(33)35-28(2,3)4)25(21-13-9-10-14-22(21)34-5)31-20(17-36-27(31)30-18)15-23(32)29-16-19-11-7-6-8-12-19/h6-15,17,25,29H,16H2,1-5H3/t25-/m1/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1937.528559 |
| Input SMILES | COc1ccccc1[C@H]1N2C(=CSC2=NC(=C1C(=O)OC(C)(C)C)C)/C=C(/NCc1ccccc1)\[O-] |
| Number of orbitals | 604 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C28H30N3O4S/c1-18-24(26(33)35-28(2,3)4)25(21-13-9-10-14-22(21)34-5)31-20(17-36-27(31)30-18)15-23(32)29-16-19-11-7-6-8-12-19/h6-15,17,25,29H,16H2,1-5H3/t25-/m1/s1 |
| Total Energy | -1937.496025 |
| Entropy | 3.413483D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1937.495081 |
| Standard InChI Key | InChIKey=JWWAVXUSVFJNBN-RUZDIDTESA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1[C@@H]2[C]([C](C)[N][C]3SC=C([CH][C]([O])NC[C]4[CH][CH][CH][CH][CH]4)N23)C(=O)OC(C)(C)C |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1[C@@H]1[C]([C]([N][C]2[N]1[C](=CS2)[CH][C]([O])NC[C]1[CH][CH][CH][CH][CH]1)C)[C](=O)OC(C)(C)C |
| Gibbs energy | -1937.596854 |
| Thermal correction to Energy | 0.605196 |
| Thermal correction to Enthalpy | 0.60614 |
| Thermal correction to Gibbs energy | 0.504367 |
