| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(=O)[nH]cc1C(=O)NCC(=O)Nc2c[nH]nc2 |
| Molar mass | 261.08619 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.37808 |
| Number of basis functions | 307 |
| Zero Point Vibrational Energy | 0.247182 |
| InChI | InChI=1/C11H11N5O3/c17-9-2-1-7(3-12-9)11(19)13-6-10(18)16-8-4-14-15-5-8/h1-5H,6H2,(H,12,17)(H,13,19)(H,14,15)(H,16,18)/f/h12-14,16H |
| Number of occupied orbitals | 68 |
| Energy at 0K | -919.555472 |
| Input SMILES | O=C(Nc1c[nH]nc1)CNC(=O)c1ccc(=O)[nH]c1 |
| Number of orbitals | 307 |
| Number of virtual orbitals | 239 |
| Standard InChI | InChI=1S/C11H11N5O3/c17-9-2-1-7(3-12-9)11(19)13-6-10(18)16-8-4-14-15-5-8/h1-5H,6H2,(H,12,17)(H,13,19)(H,14,15)(H,16,18) |
| Total Energy | -919.539462 |
| Entropy | 2.250813D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -919.538518 |
| Standard InChI Key | InChIKey=VMHLBFNTBXUBGF-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(CNC(=O)C1=CNC(=O)C=C1)N[C]2[CH][N]N[CH]2 |
| SMILES | C(C(=O)N[C]1[CH][NH][N][CH]1)NC(=O)[C]1=CN[C]([CH]=[CH]1)=O |
| Gibbs energy | -919.605626 |
| Thermal correction to Energy | 0.263191 |
| Thermal correction to Enthalpy | 0.264135 |
| Thermal correction to Gibbs energy | 0.197027 |
