| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C2=NN=C3[C@@H]2[C@H](C(=C(O3)N)C#N)c4ccc(cc4)OC(=O)c5ccco5 |
| Molar mass | 424.11716 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.90977 |
| Number of basis functions | 512 |
| Zero Point Vibrational Energy | 0.386492 |
| InChI | InChI=1/C24H16N4O4/c25-13-17-19(14-8-10-16(11-9-14)31-24(29)18-7-4-12-30-18)20-21(15-5-2-1-3-6-15)27-28-23(20)32-22(17)26/h1-12,19-20H,26H2/t19-,20+/m0/s1 |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1434.943121 |
| Input SMILES | N#CC1=C(N)OC2=NN=C([C@H]2[C@H]1c1ccc(cc1)OC(=O)c1ccco1)c1ccccc1 |
| Number of orbitals | 512 |
| Number of virtual orbitals | 402 |
| Standard InChI | InChI=1S/C24H16N4O4/c25-13-17-19(14-8-10-16(11-9-14)31-24(29)18-7-4-12-30-18)20-21(15-5-2-1-3-6-15)27-28-23(20)32-22(17)26/h1-12,19-20H,26H2/t19-,20+/m0/s1 |
| Total Energy | -1434.918896 |
| Entropy | 2.821566D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1434.917951 |
| Standard InChI Key | InChIKey=LRLJOEIGZLFMHL-VQTJNVASSA-N |
| Final Isomeric SMILES | NC1=C(C#N)[C@H]([C]2[CH][CH][C]([CH][CH]2)OC(=O)c3occc3)[C@H]4C(=NN=C4[C]5[CH][CH][CH][CH][CH]5)O1 |
| SMILES | N#CC1=C(N)OC2=NN=C([C@H]2[C@H]1[C]1[CH][CH][C]([CH][CH]1)OC(=O)C1=[CH][CH]=CO1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1435.002076 |
| Thermal correction to Energy | 0.410717 |
| Thermal correction to Enthalpy | 0.411661 |
| Thermal correction to Gibbs energy | 0.327536 |
