| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2nnn(n2)Cc3ccc(cc3)C(=O)NNC(=O)C[C@@H]4C(=O)Nc5ccccc5S4 |
| Molar mass | 499.14266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.75902 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.471848 |
| InChI | InChI=1/C25H21N7O3S/c33-22(14-21-25(35)26-19-8-4-5-9-20(19)36-21)27-29-24(34)18-12-10-16(11-13-18)15-32-30-23(28-31-32)17-6-2-1-3-7-17/h1-13,21H,14-15H2,(H,26,35)(H,27,33)(H,29,34)/t21-/m1/s1/f/h26-27,29H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1961.699031 |
| Input SMILES | O=C(C[C@H]1Sc2ccccc2NC1=O)NNC(=O)c1ccc(cc1)Cn1nnc(n1)c1ccccc1 |
| Number of orbitals | 586 |
| Number of virtual orbitals | 456 |
| Standard InChI | InChI=1S/C25H21N7O3S/c33-22(14-21-25(35)26-19-8-4-5-9-20(19)36-21)27-29-24(34)18-12-10-16(11-13-18)15-32-30-23(28-31-32)17-6-2-1-3-7-17/h1-13,21H,14-15H2,(H,26,35)(H,27,33)(H,29,34)/t21-/m1/s1 |
| Total Energy | -1961.67036 |
| Entropy | 3.335603D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1961.669416 |
| Standard InChI Key | InChIKey=MELNIMKLIIFANM-OAQYLSRUSA-N |
| Final Isomeric SMILES | O=C(C[C@H]1Sc2ccccc2NC1=O)NNC(=O)c3ccc(Cn4nnc(n4)c5ccccc5)cc3 |
| SMILES | O=C(C[C@H]1Sc2ccccc2NC1=O)NNC(=O)c1ccc(cc1)Cn1nnc(n1)c1ccccc1 |
| Gibbs energy | -1961.768867 |
| Thermal correction to Energy | 0.500519 |
| Thermal correction to Enthalpy | 0.501463 |
| Thermal correction to Gibbs energy | 0.402012 |
