| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C2(C(=O)N(C(=O)N2)NC(=O)c3ccc(cc3)c4nnco4)c5ccccc5 |
| Molar mass | 439.12805 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.63385 |
| Number of basis functions | 529 |
| Zero Point Vibrational Energy | 0.406875 |
| InChI | InChI=1/C24H17N5O4/c30-20(16-11-13-17(14-12-16)21-27-25-15-33-21)28-29-22(31)24(26-23(29)32,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15H,(H,26,32)(H,28,30)/f/h26,28H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1490.041399 |
| Input SMILES | O=C(c1ccc(cc1)c1ocnn1)NN1C(=O)NC(C1=O)(c1ccccc1)c1ccccc1 |
| Number of orbitals | 529 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C24H17N5O4/c30-20(16-11-13-17(14-12-16)21-27-25-15-33-21)28-29-22(31)24(26-23(29)32,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15H,(H,26,32)(H,28,30) |
| Total Energy | -1490.016592 |
| Entropy | 2.881268D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1490.015647 |
| Standard InChI Key | InChIKey=ZZTXBCOOPQGLSR-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(NN1C(=O)NC([C]2[CH][CH][CH][CH][CH]2)([C]3[CH][CH][CH][CH][CH]3)C1=O)[C]4[CH][CH][C]([CH][CH]4)c5ocnn5 |
| SMILES | O=C1NC(C(=O)N1NC(=O)[C]1[CH][CH][C]([CH][CH]1)c1ocnn1)([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1490.101552 |
| Thermal correction to Energy | 0.431683 |
| Thermal correction to Enthalpy | 0.432627 |
| Thermal correction to Gibbs energy | 0.346723 |
