| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CS(=O)(=O)c1ccc2c(c1)sc(n2)N(CCc3cccs3)C(=O)c4nc5ccccc5s4 |
| Molar mass | 499.01528 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.10568 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.383918 |
| InChI | InChI=1/C22H17N3O3S4/c1-32(27,28)15-8-9-17-19(13-15)31-22(24-17)25(11-10-14-5-4-12-29-14)21(26)20-23-16-6-2-3-7-18(16)30-20/h2-9,12-13H,10-11H2,1H3 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2820.542378 |
| Input SMILES | O=C(N(c1nc2c(s1)cc(cc2)S(=O)(=O)C)CCc1cccs1)c1nc2c(s1)cccc2 |
| Number of orbitals | 530 |
| Number of virtual orbitals | 401 |
| Standard InChI | InChI=1S/C22H17N3O3S4/c1-32(27,28)15-8-9-17-19(13-15)31-22(24-17)25(11-10-14-5-4-12-29-14)21(26)20-23-16-6-2-3-7-18(16)30-20/h2-9,12-13H,10-11H2,1H3 |
| Total Energy | -2820.516288 |
| Entropy | 2.969680D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2820.515344 |
| Standard InChI Key | InChIKey=GXCRVXNEGVANOB-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[S](=O)(=O)[C]1[CH][CH][C]2N=C(S[C]2[CH]1)N(CCc3sccc3)C(=O)C4=N[C]5[CH][CH][CH][CH][C]5S4 |
| SMILES | O=C(N(C1=N[C]2[C]([CH][C]([CH][CH]2)S(=O)(=O)C)S1)CCC1=[CH][CH]=CS1)C1=N[C]2[C]([CH][CH][CH][CH]2)S1 |
| Gibbs energy | -2820.603885 |
| Thermal correction to Energy | 0.410008 |
| Thermal correction to Enthalpy | 0.410952 |
| Thermal correction to Gibbs energy | 0.322411 |
