| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CC(=C2[C@@H](c3c([nH]nc3N=C2C1)c4ccc(cc4)Cl)c5ccc(cc5)N(C)C)[O-])C |
| Molar mass | 445.17951 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.4273 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.505988 |
| InChI | InChI=1/C26H26ClN4O/c1-26(2)13-19-22(20(32)14-26)21(15-7-11-18(12-8-15)31(3)4)23-24(29-30-25(23)28-19)16-5-9-17(27)10-6-16/h5-12,21H,13-14H2,1-4H3,(H,28,29,30)/t21-/m0/s1/f/h29H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1751.348787 |
| Input SMILES | Clc1ccc(cc1)c1[nH]nc2c1[C@@H](c1ccc(cc1)N(C)C)C1=C([O-])CC(CC1=N2)(C)C |
| Number of orbitals | 536 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C26H26ClN4O/c1-26(2)13-19-22(20(32)14-26)21(15-7-11-18(12-8-15)31(3)4)23-24(29-30-25(23)28-19)16-5-9-17(27)10-6-16/h5-12,21H,13-14H2,1-4H3,(H,28,29,30)/t21-/m0/s1 |
| Total Energy | -1751.322077 |
| Entropy | 2.932417D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1751.321132 |
| Standard InChI Key | InChIKey=XXROHFRNVUZIEK-NRFANRHFSA-N |
| Final Isomeric SMILES | CN(C)[C]1[CH][CH][C]([CH][CH]1)[C@H]2[C]3[C](CC(C)(C)CC3=O)[N][C]4[N]NC(=C24)[C]5[CH][CH][C](Cl)[CH][CH]5 |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)C1=[C]2[C]([N]N1)[N][C]1[C]([C](=O)CC(C1)(C)C)[C@@H]2[C]1[CH][CH][C]([CH][CH]1)N(C)C |
| Gibbs energy | -1751.408562 |
| Thermal correction to Energy | 0.532699 |
| Thermal correction to Enthalpy | 0.533643 |
| Thermal correction to Gibbs energy | 0.446214 |
