| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)CNC(=O)C(=O)Nc2ccc(cc2)N3CCNC3=O)[N+](=O)[O-] |
| Molar mass | 383.12297 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.405 |
| Number of basis functions | 454 |
| Zero Point Vibrational Energy | 0.37713 |
| InChI | InChI=1/C18H17N5O5/c24-16(20-11-12-3-1-2-4-15(12)23(27)28)17(25)21-13-5-7-14(8-6-13)22-10-9-19-18(22)26/h1-8H,9-11H2,(H,19,26)(H,20,24)(H,21,25)/f/h19-21H |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1337.664097 |
| Input SMILES | O=C1NCCN1c1ccc(cc1)NC(=O)C(=O)NCc1ccccc1[N+](=O)[O-] |
| Number of orbitals | 454 |
| Number of virtual orbitals | 354 |
| Standard InChI | InChI=1S/C18H17N5O5/c24-16(20-11-12-3-1-2-4-15(12)23(27)28)17(25)21-13-5-7-14(8-6-13)22-10-9-19-18(22)26/h1-8H,9-11H2,(H,19,26)(H,20,24)(H,21,25) |
| Total Energy | -1337.641662 |
| Entropy | 2.696327D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1337.640718 |
| Standard InChI Key | InChIKey=RMPSUMKHLIHFLM-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][CH][CH][C]1CNC(=O)C(=O)N[C]2[CH][CH][C]([CH][CH]2)N3CCNC3=O |
| SMILES | O=C1NCCN1[C]1[CH][CH][C]([CH][CH]1)[NH][C](=O)[C]([NH]C[C]1[CH][CH][CH][CH][C]1[N]([O])[O])=O |
| Gibbs energy | -1337.721109 |
| Thermal correction to Energy | 0.399564 |
| Thermal correction to Enthalpy | 0.400508 |
| Thermal correction to Gibbs energy | 0.320117 |
