| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN4CCN(C(=O)C3(NS(=O)(=O)c2ccc1c(Cl)cnc(N=C(N)N)c1c2)CCCC3)CC4 |
| Molar mass | 493.16629 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.97806 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.537195 |
| InChI | InChI=1/C21H28ClN7O3S/c1-28-8-10-29(11-9-28)19(30)21(6-2-3-7-21)27-33(31,32)14-4-5-15-16(12-14)18(26-20(23)24)25-13-17(15)22/h4-5,12-13H,2-3,6-11H2,1H3,(H,27,31,32)(H4,23,24,25,26)/f/h27H,23-24H2 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2273.670276 |
| Input SMILES | CN1CCN(CC1)C(=O)C1(CCCC1)NS(=O)(=O)c1ccc2c(c1)c(ncc2Cl)N=C(N)N |
| Number of orbitals | 559 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C21H28ClN7O3S/c1-28-8-10-29(11-9-28)19(30)21(6-2-3-7-21)27-33(31,32)14-4-5-15-16(12-14)18(26-20(23)24)25-13-17(15)22/h4-5,12-13H,2-3,6-11H2,1H3,(H,27,31,32)(H4,23,24,25,26) |
| Total Energy | -2273.641512 |
| Entropy | 3.072111D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2273.640568 |
| Standard InChI Key | InChIKey=TWAZEYNIZCQOMP-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN1CCN(CC1)C(=O)C2(CCCC2)N[S]([O])(=O)[C]3[CH][CH][C]4[C](Cl)[CH][N][C]([N][C](N)N)[C]4[CH]3 |
| SMILES | CN1CCN(CC1)C(=O)C1(CCCC1)N[S@]([O])(=O)[C]1[CH][CH][C]2[C]([CH]1)[C]([N][CH][C]2Cl)[N][C]([NH2])N |
| Gibbs energy | -2273.732163 |
| Thermal correction to Energy | 0.565959 |
| Thermal correction to Enthalpy | 0.566903 |
| Thermal correction to Gibbs energy | 0.475308 |
