| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCc2c(cc(s2)C(=O)NNC(=O)c3c[nH]nc3c4ccccc4)C1 |
| Molar mass | 380.1307 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.97018 |
| Number of basis functions | 449 |
| Zero Point Vibrational Energy | 0.405095 |
| InChI | InChI=1/C20H20N4O2S/c1-12-7-8-16-14(9-12)10-17(27-16)20(26)24-23-19(25)15-11-21-22-18(15)13-5-3-2-4-6-13/h2-6,10-12H,7-9H2,1H3,(H,21,22)(H,23,25)(H,24,26)/t12-/m1/s1/f/h21,23-24H |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1533.627926 |
| Input SMILES | C[C@@H]1CCc2c(C1)cc(s2)C(=O)NNC(=O)c1c[nH]nc1c1ccccc1 |
| Number of orbitals | 449 |
| Number of virtual orbitals | 349 |
| Standard InChI | InChI=1S/C20H20N4O2S/c1-12-7-8-16-14(9-12)10-17(27-16)20(26)24-23-19(25)15-11-21-22-18(15)13-5-3-2-4-6-13/h2-6,10-12H,7-9H2,1H3,(H,21,22)(H,23,25)(H,24,26)/t12-/m1/s1 |
| Total Energy | -1533.605605 |
| Entropy | 2.643334D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1533.60466 |
| Standard InChI Key | InChIKey=REDAGKGITIMJDP-GFCCVEGCSA-N |
| Final Isomeric SMILES | C[C@@H]1CCc2sc(cc2C1)C(=O)NNC(=O)[C]3[CH]N[N][C]3[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | C[C@@H]1CCC2=[C]([CH]=C(S2)C(=O)NNC(=O)[C]2[CH][NH][N][C]2[C]2[CH][CH][CH][CH][CH]2)C1 |
| Gibbs energy | -1533.683471 |
| Thermal correction to Energy | 0.427416 |
| Thermal correction to Enthalpy | 0.42836 |
| Thermal correction to Gibbs energy | 0.349549 |
