| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC1=NN(C(=O)[C@@H]1/C=N/CC[NH+]2CCN(CC2)C(=S)Nc3ccc(cc3)F)c4ccc(cc4)F |
| Molar mass | 513.22481 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.0597 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.594314 |
| InChI | InChI=1/C26H32F2N6OS/c1-2-3-24-23(25(35)34(31-24)22-10-6-20(28)7-11-22)18-29-12-13-32-14-16-33(17-15-32)26(36)30-21-8-4-19(27)5-9-21/h4-11,18,23,30,32,36H,2-3,12-17H2,1H3/t23-/m1/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1999.728017 |
| Input SMILES | CCCC1=NN(C(=O)[C@@H]1/C=N/CC[NH+]1CCN(CC1)C(=S)Nc1ccc(cc1)F)c1ccc(cc1)F |
| Number of orbitals | 606 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C26H32F2N6OS/c1-2-3-24-23(25(35)34(31-24)22-10-6-20(28)7-11-22)18-29-12-13-32-14-16-33(17-15-32)26(36)30-21-8-4-19(27)5-9-21/h4-11,18,23,30,32,36H,2-3,12-17H2,1H3/t23-/m1/s1 |
| Total Energy | -1999.69621 |
| Entropy | 3.522053D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1999.695265 |
| Standard InChI Key | InChIKey=AAVHLVBDQHNCEG-HSZRJFAPSA-N |
| Final Isomeric SMILES | CCCC1=NN([C]2[CH][CH][C](F)[CH][CH]2)C(=O)[C@@H]1C=NCC[NH]3CCN(CC3)[C](S)N[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | CCCC1=NN(C(=O)[C@@H]1/C=N/CC[NH]1CCN(CC1)[C]([NH][C]1[CH][CH][C]([CH][CH]1)F)S)[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1999.800275 |
| Thermal correction to Energy | 0.626122 |
| Thermal correction to Enthalpy | 0.627066 |
| Thermal correction to Gibbs energy | 0.522057 |
