| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | [H]\N=C\1/C(=C/c2ccc(c(c2)OCC)OCc3ccccc3Cl)/C(=O)N=C4[N+]1=C(CS4)c5ccccc5 |
| Molar mass | 516.11487 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.19191 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.490789 |
| InChI | InChI=1/C28H23ClN3O3S/c1-2-34-25-15-18(12-13-24(25)35-16-20-10-6-7-11-22(20)29)14-21-26(30)32-23(19-8-4-3-5-9-19)17-36-28(32)31-27(21)33/h3-15,30H,2,16-17H2,1H3 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2317.87107 |
| Input SMILES | CCOc1cc(ccc1OCc1ccccc1Cl)/C=C/1\C(=O)N=C2[N+](=C(CS2)c2ccccc2)\C1=N |
| Number of orbitals | 594 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C28H23ClN3O3S/c1-2-34-25-15-18(12-13-24(25)35-16-20-10-6-7-11-22(20)29)14-21-26(30)32-23(19-8-4-3-5-9-19)17-36-28(32)31-27(21)33/h3-15,30H,2,16-17H2,1H3 |
| Total Energy | -2317.841256 |
| Entropy | 3.282006D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2317.840311 |
| Standard InChI Key | InChIKey=SARUXOUENFSUMG-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1OC[C]2[CH][CH][CH][CH][C]2Cl)[CH][C]3C(=N)N4[C](CSC4=NC3=O)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1OC[C]1[CH][CH][CH][CH][C]1Cl)[CH][C]1C(=O)N=C2[N]([C]([C]3[CH][CH][CH][CH][CH]3)CS2)C1=N |
| Gibbs energy | -2317.938164 |
| Thermal correction to Energy | 0.520604 |
| Thermal correction to Enthalpy | 0.521548 |
| Thermal correction to Gibbs energy | 0.423695 |
