| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H]2[C@@H]3C(=NC(=NC3=O)SCc4ccccc4Cl)N=C5C2=C(CCC5)[O-] |
| Molar mass | 462.1043 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.87956 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.440642 |
| InChI | InChI=1/C25H21ClN3O2S/c1-14-9-11-15(12-10-14)20-21-18(7-4-8-19(21)30)27-23-22(20)24(31)29-25(28-23)32-13-16-5-2-3-6-17(16)26/h2-3,5-6,9-12,20,22H,4,7-8,13H2,1H3/t20-,22-/m1/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -2128.639692 |
| Input SMILES | Cc1ccc(cc1)[C@H]1[C@H]2C(=O)N=C(N=C2N=C2C1=C([O-])CCC2)SCc1ccccc1Cl |
| Number of orbitals | 530 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C25H21ClN3O2S/c1-14-9-11-15(12-10-14)20-21-18(7-4-8-19(21)30)27-23-22(20)24(31)29-25(28-23)32-13-16-5-2-3-6-17(16)26/h2-3,5-6,9-12,20,22H,4,7-8,13H2,1H3/t20-,22-/m1/s1 |
| Total Energy | -2128.613611 |
| Entropy | 2.999329D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2128.612667 |
| Standard InChI Key | InChIKey=PJRKFVJCFZHGMO-IFMALSPDSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[C]3[C](CCCC3=O)[N][C]4[N][C]([N]C(=O)[C@H]24)SC[C]5[CH][CH][CH][CH][C]5Cl |
| SMILES | O=C1CCC[C]2[C]1[C@@H]([C]1[CH][CH][C]([CH][CH]1)C)[C@@H]1[C]([N]2)[N][C]([N][C]1=O)SC[C]1[CH][CH][CH][CH][C]1Cl |
| Gibbs energy | -2128.702092 |
| Thermal correction to Energy | 0.466722 |
| Thermal correction to Enthalpy | 0.467667 |
| Thermal correction to Gibbs energy | 0.378242 |
