| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(cco1)c2nnc(n2/N=C/c3cccc(c3)OCc4ccccc4Cl)SCC(=O)[O-] |
| Molar mass | 481.07373 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.47792 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.404947 |
| InChI | InChI=1/C23H18ClN4O4S/c1-15-19(9-10-31-15)22-26-27-23(33-14-21(29)30)28(22)25-12-16-5-4-7-18(11-16)32-13-17-6-2-3-8-20(17)24/h2-12H,13-14H2,1H3/b25-12+ |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2255.234436 |
| Input SMILES | [O-]C(=O)CSc1nnc(n1/N=C/c1cccc(c1)OCc1ccccc1Cl)c1ccoc1C |
| Number of orbitals | 539 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C23H18ClN4O4S/c1-15-19(9-10-31-15)22-26-27-23(33-14-21(29)30)28(22)25-12-16-5-4-7-18(11-16)32-13-17-6-2-3-8-20(17)24/h2-12H,13-14H2,1H3/b25-12+ |
| Total Energy | -2255.20618 |
| Entropy | 3.213584D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2255.205235 |
| Standard InChI Key | InChIKey=OGUMLBSFIVGNGR-BRJLIKDPSA-N |
| Final Isomeric SMILES | Cc1occc1[C]2[N][N][C](SCC([O])=O)N2\N=C\[C]3[CH][CH][CH][C]([CH]3)OC[C]4[CH][CH][CH][CH][C]4Cl |
| SMILES | O=[C]([O])CS[C]1[N][N][C](N1/N=C/[C]1[CH][CH][CH][C]([CH]1)OC[C]1[CH][CH][CH][CH][C]1Cl)[C]1[CH]=COC=1C |
| Gibbs energy | -2255.301048 |
| Thermal correction to Energy | 0.433204 |
| Thermal correction to Enthalpy | 0.434148 |
| Thermal correction to Gibbs energy | 0.338336 |
