| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccccc1n2c(=O)c3ccccc3nc2SCc4cc(n5c(n4)nc(n5)N)[O-] |
| Molar mass | 458.13992 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.58975 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.438216 |
| InChI | InChI=1/C23H20N7O2S/c1-13(2)15-7-4-6-10-18(15)29-20(32)16-8-3-5-9-17(16)26-23(29)33-12-14-11-19(31)30-22(25-14)27-21(24)28-30/h3-11,13H,12H2,1-2H3,(H2,24,25,27,28)/f/h24H2 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1810.654793 |
| Input SMILES | Nc1nc2n(n1)c([O-])cc(n2)CSc1nc2ccccc2c(=O)n1c1ccccc1C(C)C |
| Number of orbitals | 539 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C23H20N7O2S/c1-13(2)15-7-4-6-10-18(15)29-20(32)16-8-3-5-9-17(16)26-23(29)33-12-14-11-19(31)30-22(25-14)27-21(24)28-30/h3-11,13H,12H2,1-2H3,(H2,24,25,27,28) |
| Total Energy | -1810.628536 |
| Entropy | 2.939594D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1810.627592 |
| Standard InChI Key | InChIKey=JWPFUONHZFFTBF-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][CH][CH][CH][C]1N2[C]([N][C]3[CH][CH][CH][CH][C]3C2=O)SC[C]4[CH]C(=O)N5[N][C](N)[N][C]5[N]4 |
| SMILES | N[C]1[N][C]2[N][C]([CH][C](=O)N2[N]1)CS[C]1[N][C]2[CH][CH][CH][CH][C]2C(=O)N1[C]1[CH][CH][CH][CH][C]1C(C)C |
| Gibbs energy | -1810.715236 |
| Thermal correction to Energy | 0.464473 |
| Thermal correction to Enthalpy | 0.465417 |
| Thermal correction to Gibbs energy | 0.377773 |
