| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)Cl)OCCC(=O)NCc2[n-]nnn2 |
| Molar mass | 280.06013 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.19956 |
| Number of basis functions | 311 |
| Zero Point Vibrational Energy | 0.241362 |
| InChI | InChI=1/C11H11ClN5O2/c12-8-2-1-3-9(6-8)19-5-4-11(18)13-7-10-14-16-17-15-10/h1-3,6H,4-5,7H2,(H,13,18)/f/h13H |
| Number of occupied orbitals | 73 |
| Energy at 0K | -1304.164834 |
| Input SMILES | O=C(NCc1[n-]nnn1)CCOc1cccc(c1)Cl |
| Number of orbitals | 311 |
| Number of virtual orbitals | 238 |
| Standard InChI | InChI=1S/C11H11ClN5O2/c12-8-2-1-3-9(6-8)19-5-4-11(18)13-7-10-14-16-17-15-10/h1-3,6H,4-5,7H2,(H,13,18) |
| Total Energy | -1304.148586 |
| Entropy | 2.263257D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1304.147641 |
| Standard InChI Key | InChIKey=PPRCFKVULAHQNW-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][CH][C]([CH]1)OCCC(=O)NC[C]2[N][N][N][N]2 |
| SMILES | O=[C]([NH]C[C]1[N][N][N][N]1)CCO[C]1[CH][CH][CH][C]([CH]1)Cl |
| Gibbs energy | -1304.21512 |
| Thermal correction to Energy | 0.25761 |
| Thermal correction to Enthalpy | 0.258555 |
| Thermal correction to Gibbs energy | 0.191076 |
