| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C(c2ccccc2)C(=O)NC(=S)NNC(=O)c3c(c4ccccc4s3)Cl |
| Molar mass | 479.0529 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.9182 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.402916 |
| InChI | InChI=1/C24H18ClN3O2S2/c25-20-17-13-7-8-14-18(17)32-21(20)23(30)27-28-24(31)26-22(29)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H,27,30)(H2,26,28,29,31)/f/h26-28H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2486.492524 |
| Input SMILES | S=C(NC(=O)C(c1ccccc1)c1ccccc1)NNC(=O)c1sc2c(c1Cl)cccc2 |
| Number of orbitals | 528 |
| Number of virtual orbitals | 404 |
| Standard InChI | InChI=1S/C24H18ClN3O2S2/c25-20-17-13-7-8-14-18(17)32-21(20)23(30)27-28-24(31)26-22(29)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H,27,30)(H2,26,28,29,31) |
| Total Energy | -2486.466166 |
| Entropy | 3.065940D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2486.465222 |
| Standard InChI Key | InChIKey=QYWIXURUFKQWIH-UHFFFAOYSA-N |
| Final Isomeric SMILES | ClC1=C(S[C]2[CH][CH][CH][CH][C]12)C(=O)NNC(=S)NC(=O)C([C]3[CH][CH][CH][CH][CH]3)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | S=C(NC(=O)C([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1)NNC(=O)C1=[C]([C]2[C]([CH][CH][CH][CH]2)S1)Cl |
| Gibbs energy | -2486.556633 |
| Thermal correction to Energy | 0.429274 |
| Thermal correction to Enthalpy | 0.430218 |
| Thermal correction to Gibbs energy | 0.338807 |
