| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN(CC1)C(=O)C2=CNN3[C@@H]2C=C(C=C3)C4CCN(CC4)S(=O)(=O)c5c[nH]cn5 |
| Molar mass | 458.21001 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.97481 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.561056 |
| InChI | InChI=1/C22H30N6O3S/c1-16-2-7-26(8-3-16)22(29)19-13-25-28-11-6-18(12-20(19)28)17-4-9-27(10-5-17)32(30,31)21-14-23-15-24-21/h6,11-17,20,25H,2-5,7-10H2,1H3,(H,23,24)/t20-/m1/s1/f/h23H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1798.638991 |
| Input SMILES | CC1CCN(CC1)C(=O)C1=CNN2[C@@H]1C=C(C=C2)C1CCN(CC1)S(=O)(=O)c1c[nH]cn1 |
| Number of orbitals | 544 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C22H30N6O3S/c1-16-2-7-26(8-3-16)22(29)19-13-25-28-11-6-18(12-20(19)28)17-4-9-27(10-5-17)32(30,31)21-14-23-15-24-21/h6,11-17,20,25H,2-5,7-10H2,1H3,(H,23,24)/t20-/m1/s1 |
| Total Energy | -1798.611945 |
| Entropy | 3.024149D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1798.611001 |
| Standard InChI Key | InChIKey=IVRWIQBJMVBUMW-HXUWFJFHSA-N |
| Final Isomeric SMILES | C[C@@H]1CCN(CC1)C(=O)C2=CNN3C=CC(=C[C@H]23)C4CCN(CC4)[S](=O)(=O)c5c[nH]cn5 |
| SMILES | C[C@@H]1CCN(CC1)C(=O)C1=CNN2[C@@H]1C=C(C=C2)[C@@H]1CCN(CC1)S(=O)(=O)[C]1=CNC=[N]1 |
| Gibbs energy | -1798.701166 |
| Thermal correction to Energy | 0.588101 |
| Thermal correction to Enthalpy | 0.589046 |
| Thermal correction to Gibbs energy | 0.498881 |
