| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCCCn1c(nnc1SCc2c3c(cccc3sc2C(=O)[O-])F)c4ccc(cc4)Cl |
| Molar mass | 490.04622 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.06351 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.396977 |
| InChI | InChI=1/C22H18ClFN3O3S2/c1-30-11-3-10-27-20(13-6-8-14(23)9-7-13)25-26-22(27)31-12-15-18-16(24)4-2-5-17(18)32-19(15)21(28)29/h2,4-9H,3,10-12H2,1H3 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2585.0962 |
| Input SMILES | COCCCn1c(nnc1c1ccc(cc1)Cl)SCc1c(sc2c1c(F)ccc2)C(=O)[O-] |
| Number of orbitals | 528 |
| Number of virtual orbitals | 401 |
| Standard InChI | InChI=1S/C22H18ClFN3O3S2/c1-30-11-3-10-27-20(13-6-8-14(23)9-7-13)25-26-22(27)31-12-15-18-16(24)4-2-5-17(18)32-19(15)21(28)29/h2,4-9H,3,10-12H2,1H3 |
| Total Energy | -2585.068505 |
| Entropy | 3.081704D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2585.067561 |
| Standard InChI Key | InChIKey=HPOWYRBFXDUFKT-UHFFFAOYSA-N |
| Final Isomeric SMILES | COCCCN1[C]([N][N][C]1[C]2[CH][CH][C](Cl)[CH][CH]2)SCC3=C(S[C]4[CH][CH][CH][C](F)[C]34)C([O])=O |
| SMILES | COCCCN1[C]([N][N][C]1[C]1[CH][CH][C]([CH][CH]1)Cl)SC[C]1=C(S[C]2[C]1[C]([CH][CH][CH]2)F)[C]([O])=O |
| Gibbs energy | -2585.159442 |
| Thermal correction to Energy | 0.424672 |
| Thermal correction to Enthalpy | 0.425616 |
| Thermal correction to Gibbs energy | 0.333735 |
