| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)OC(=O)NC/C(=N/c1[nH]nc(n1)c2ccccc2Cl)/[O-] |
| Molar mass | 350.10199 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.35875 |
| Number of basis functions | 398 |
| Zero Point Vibrational Energy | 0.34191 |
| InChI | InChI=1/C15H17ClN5O3/c1-15(2,3)24-14(23)17-8-11(22)18-13-19-12(20-21-13)9-6-4-5-7-10(9)16/h4-7H,8H2,1-3H3,(H,17,23)(H,18,19,21,22)/f/h17,21H |
| Number of occupied orbitals | 92 |
| Energy at 0K | -1533.97496 |
| Input SMILES | O=C(OC(C)(C)C)NC/C(=N/c1[nH]nc(n1)c1ccccc1Cl)/[O-] |
| Number of orbitals | 398 |
| Number of virtual orbitals | 306 |
| Standard InChI | InChI=1S/C15H17ClN5O3/c1-15(2,3)24-14(23)17-8-11(22)18-13-19-12(20-21-13)9-6-4-5-7-10(9)16/h4-7H,8H2,1-3H3,(H,17,23)(H,18,19,21,22) |
| Total Energy | -1533.953024 |
| Entropy | 2.657790D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1533.95208 |
| Standard InChI Key | InChIKey=LKSWCCPRVRCAHW-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)(C)OC(=O)NCC(=O)[N][C]1[N][C]([N]N1)[C]2[CH][CH][CH][CH][C]2Cl |
| SMILES | O=[C]([NH]C[C]([N][C]1[N][C]([N]N1)[C]1[CH][CH][CH][CH][C]1Cl)=O)OC(C)(C)C |
| Gibbs energy | -1534.031322 |
| Thermal correction to Energy | 0.363845 |
| Thermal correction to Enthalpy | 0.36479 |
| Thermal correction to Gibbs energy | 0.285548 |
