| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccc(cc3)C(C)C)c4nnc(s4)SCC)[O-] |
| Molar mass | 522.15213 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.85915 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.543375 |
| InChI | InChI=1/C27H28N3O4S2/c1-5-15-34-20-13-11-19(12-14-20)23(31)21-22(18-9-7-17(8-10-18)16(3)4)30(25(33)24(21)32)26-28-29-27(36-26)35-6-2/h7-14,16,22H,5-6,15H2,1-4H3/t22-/m1/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2296.039069 |
| Input SMILES | CCCOc1ccc(cc1)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccc(cc1)C(C)C)c1nnc(s1)SCC |
| Number of orbitals | 604 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C27H28N3O4S2/c1-5-15-34-20-13-11-19(12-14-20)23(31)21-22(18-9-7-17(8-10-18)16(3)4)30(25(33)24(21)32)26-28-29-27(36-26)35-6-2/h7-14,16,22H,5-6,15H2,1-4H3/t22-/m1/s1 |
| Total Energy | -2296.005472 |
| Entropy | 3.562636D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2296.004528 |
| Standard InChI Key | InChIKey=WUNVUQDSTXBEJX-JOCHJYFZSA-N |
| Final Isomeric SMILES | CCCO[C]1[CH][CH][C]([CH][CH]1)C(=O)[C]2[C@@H]([C]3[CH][CH][C]([CH][CH]3)C(C)C)N([C]4[N]N=C(SCC)S4)C(=O)C2=O |
| SMILES | CCCO[C]1[CH][CH][C]([CH][CH]1)[C]([C]1[C](=O)C(=O)N([C@@H]1[C]1[CH][CH][C]([CH][CH]1)C(C)C)[C]1[N]N=C(S1)SCC)=O |
| Gibbs energy | -2296.110748 |
| Thermal correction to Energy | 0.576971 |
| Thermal correction to Enthalpy | 0.577915 |
| Thermal correction to Gibbs energy | 0.471696 |
