| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)[N+](=O)[O-])NC(=O)[C@H](c2ccccc2)OC(=O)c3cccc(c3)NC(=O)N |
| Molar mass | 448.13828 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.04337 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.439202 |
| InChI | InChI=1/C23H20N4O6/c1-14-10-11-18(19(12-14)27(31)32)26-21(28)20(15-6-3-2-4-7-15)33-22(29)16-8-5-9-17(13-16)25-23(24)30/h2-13,20H,1H3,(H,26,28)(H3,24,25,30)/t20-/m0/s1/f/h25-26H,24H2 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1549.10993 |
| Input SMILES | NC(=O)Nc1cccc(c1)C(=O)O[C@H](C(=O)Nc1ccc(cc1[N+](=O)[O-])C)c1ccccc1 |
| Number of orbitals | 535 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C23H20N4O6/c1-14-10-11-18(19(12-14)27(31)32)26-21(28)20(15-6-3-2-4-7-15)33-22(29)16-8-5-9-17(13-16)25-23(24)30/h2-13,20H,1H3,(H,26,28)(H3,24,25,30)/t20-/m0/s1 |
| Total Energy | -1549.081951 |
| Entropy | 3.209425D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1549.081007 |
| Standard InChI Key | InChIKey=IRQGNKXDURUXBO-FQEVSTJZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](NC(=O)[C@@H](OC(=O)[C]2[CH][CH][CH][C]([CH]2)NC(N)=O)[C]3[CH][CH][CH][CH][CH]3)[C]([CH]1)N([O])[O] |
| SMILES | NC(=O)N[C]1[CH][CH][CH][C]([CH]1)C(=O)O[C@H](C(=O)N[C]1[CH][CH][C]([CH][C]1[N]([O])[O])C)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1549.176696 |
| Thermal correction to Energy | 0.46718 |
| Thermal correction to Enthalpy | 0.468124 |
| Thermal correction to Gibbs energy | 0.372435 |
