| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@@H]2C(=C(N=C3N2C(=CS3)/C=C(/NCc4ccco4)\[O-])C)C(=O)OCC=C |
| Molar mass | 462.14875 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.13995 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.480606 |
| InChI | InChI=1/C25H24N3O4S/c1-4-11-32-24(30)22-17(3)27-25-28(23(22)18-9-7-16(2)8-10-18)19(15-33-25)13-21(29)26-14-20-6-5-12-31-20/h4-10,12-13,15,23,26H,1,11,14H2,2-3H3/t23-/m1/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1820.479483 |
| Input SMILES | C=CCOC(=O)C1=C(C)N=C2N([C@@H]1c1ccc(cc1)C)C(=CS2)/C=C(/NCc1ccco1)\[O-] |
| Number of orbitals | 547 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C25H24N3O4S/c1-4-11-32-24(30)22-17(3)27-25-28(23(22)18-9-7-16(2)8-10-18)19(15-33-25)13-21(29)26-14-20-6-5-12-31-20/h4-10,12-13,15,23,26H,1,11,14H2,2-3H3/t23-/m1/s1 |
| Total Energy | -1820.449761 |
| Entropy | 3.278014D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1820.448817 |
| Standard InChI Key | InChIKey=HKBDMPIUCOXAHX-HSZRJFAPSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[C]([C](C)[N][C]3SC=C([CH][C]([O])NCc4occc4)N23)C(=O)OCC=C |
| SMILES | C=CCO[C]([C]1[C]([N][C]2[N]([C@@H]1[C]1[CH][CH][C]([CH][CH]1)C)[C](=CS2)[CH][C]([O])NCC1=[CH][CH]=CO1)C)=O |
| Gibbs energy | -1820.546551 |
| Thermal correction to Energy | 0.510328 |
| Thermal correction to Enthalpy | 0.511272 |
| Thermal correction to Gibbs energy | 0.413538 |
