| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1C(=C(C=[NH+]1)C)C(=O)C2=C(C(=O)N([C@H]2c3ccccc3)[C@@H]4C=C(ON4)C)[O-] |
| Molar mass | 379.15321 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.43682 |
| Number of basis functions | 462 |
| Zero Point Vibrational Energy | 0.421044 |
| InChI | InChI=1/C21H21N3O4/c1-11-10-22-13(3)16(11)19(25)17-18(14-7-5-4-6-8-14)24(21(27)20(17)26)15-9-12(2)28-23-15/h4-10,13,15,18,22-23H,1-3H3/t13-,15-,18+/m1/s1 |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1269.704128 |
| Input SMILES | CC1=C[C@H](NO1)N1C(=O)C(=C([C@@H]1c1ccccc1)C(=O)C1=C(C)C=[NH+][C@@H]1C)[O-] |
| Number of orbitals | 462 |
| Number of virtual orbitals | 362 |
| Standard InChI | InChI=1S/C21H21N3O4/c1-11-10-22-13(3)16(11)19(25)17-18(14-7-5-4-6-8-14)24(21(27)20(17)26)15-9-12(2)28-23-15/h4-10,13,15,18,22-23H,1-3H3/t13-,15-,18+/m1/s1 |
| Total Energy | -1269.679659 |
| Entropy | 2.786785D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1269.678715 |
| Standard InChI Key | InChIKey=QGYNZBCQCWBKAH-SIIHOXLZSA-N |
| Final Isomeric SMILES | C[C@H]1N[CH]C(=C1C(=O)[C]2[C@H]([C]3[CH][CH][CH][CH][CH]3)N([C@H]4NOC(=C4)C)C(=O)C2=O)C |
| SMILES | CC1=C[C@H](NO1)N1[C@@H]([C]2[CH][CH][CH][CH][CH]2)[C]([C](=O)C1=O)[C](=O)C1=[C]([CH][NH][C@@H]1C)C |
| Gibbs energy | -1269.761803 |
| Thermal correction to Energy | 0.445513 |
| Thermal correction to Enthalpy | 0.446457 |
| Thermal correction to Gibbs energy | 0.363369 |
