| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCC/C(=N/[N-]C1=NC(=O)[C@H](S1)CC(=O)Nc2ccc(cc2)/N=N/c3ccccc3)/C |
| Molar mass | 463.19162 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.88199 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.518565 |
| InChI | InChI=1/C24H27N6O2S/c1-3-4-6-9-17(2)27-30-24-26-23(32)21(33-24)16-22(31)25-18-12-14-20(15-13-18)29-28-19-10-7-5-8-11-19/h5,7-8,10-15,21H,3-4,6,9,16H2,1-2H3,(H,25,31)/t21-/m1/s1/f/h25H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1797.976103 |
| Input SMILES | CCCCC/C(=N/[N-]C1=NC(=O)[C@H](S1)CC(=O)Nc1ccc(cc1)/N=N/c1ccccc1)/C |
| Number of orbitals | 553 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C24H27N6O2S/c1-3-4-6-9-17(2)27-30-24-26-23(32)21(33-24)16-22(31)25-18-12-14-20(15-13-18)29-28-19-10-7-5-8-11-19/h5,7-8,10-15,21H,3-4,6,9,16H2,1-2H3,(H,25,31)/t21-/m1/s1 |
| Total Energy | -1797.945629 |
| Entropy | 3.415596D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1797.944685 |
| Standard InChI Key | InChIKey=IVZFTZRMDMTZQE-OAQYLSRUSA-N |
| Final Isomeric SMILES | CCCCC\C(C)=N\[N][C]1[N]C(=O)[C@@H](CC(=O)N[C]2[CH][CH][C]([CH][CH]2)N=N[C]3[CH][CH][CH][CH][CH]3)S1 |
| SMILES | CCCCC/C(=N/[N][C]1[N][C](=O)[C@H](S1)CC(=O)N[C]1[CH][CH][C]([CH][CH]1)/N=N/[C]1[CH][CH][CH][CH][CH]1)/C |
| Gibbs energy | -1798.046521 |
| Thermal correction to Energy | 0.54904 |
| Thermal correction to Enthalpy | 0.549984 |
| Thermal correction to Gibbs energy | 0.448147 |
