| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2=[NH+]CC(=c2c1)CCN/C(=C\3/C(=NN(C3=O)c4ccccc4)CC(=O)OC)/C |
| Molar mass | 431.20832 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.02346 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.522497 |
| InChI | InChI=1/C25H27N4O3/c1-16-9-10-21-20(13-16)18(15-27-21)11-12-26-17(2)24-22(14-23(30)32-3)28-29(25(24)31)19-7-5-4-6-8-19/h4-10,13,26-27H,11-12,14-15H2,1-3H3 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1404.087737 |
| Input SMILES | COC(=O)CC1=NN(C(=O)/C/1=C(\NCCC1=c2cc(C)ccc2=[NH+]C1)/C)c1ccccc1 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C25H27N4O3/c1-16-9-10-21-20(13-16)18(15-27-21)11-12-26-17(2)24-22(14-23(30)32-3)28-29(25(24)31)19-7-5-4-6-8-19/h4-10,13,26-27H,11-12,14-15H2,1-3H3 |
| Total Energy | -1404.059284 |
| Entropy | 3.196646D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1404.05834 |
| Standard InChI Key | InChIKey=BTATXXXDODRZGW-UHFFFAOYSA-N |
| Final Isomeric SMILES | COC(=O)CC1=NN([C]2[CH][CH][CH][CH][CH]2)[C]([O])[C]1[C](C)NCCC3=C4C=C(C)C=C[C]4NC3 |
| SMILES | COC(=O)CC1=NN([C]([O])[C]1[C]([NH]CCC1=[C]2[CH]=[C]([CH]=[CH][C]2[NH]C1)C)C)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1404.153648 |
| Thermal correction to Energy | 0.550949 |
| Thermal correction to Enthalpy | 0.551894 |
| Thermal correction to Gibbs energy | 0.456586 |
