| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+]C(=O)[C@@H]3[C@H](N=C(NC3=c2c1)Nc4nc5ccccc5s4)c6ccc(cc6)Cl |
| Molar mass | 458.08423 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.95953 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.398816 |
| InChI | InChI=1/C24H17ClN5OS/c25-14-11-9-13(10-12-14)20-19-21(15-5-1-2-6-16(15)26-22(19)31)29-23(28-20)30-24-27-17-7-3-4-8-18(17)32-24/h1-12,19-20H,(H,26,31)(H2,27,28,29,30)/t19-,20-/m1/s1/f/h26,29-30H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -2122.269608 |
| Input SMILES | Clc1ccc(cc1)[C@H]1N=C(Nc2nc3c(s2)cccc3)NC2=c3c(=[NH+]C(=O)[C@H]12)cccc3 |
| Number of orbitals | 522 |
| Number of virtual orbitals | 404 |
| Standard InChI | InChI=1S/C24H17ClN5OS/c25-14-11-9-13(10-12-14)20-19-21(15-5-1-2-6-16(15)26-22(19)31)29-23(28-20)30-24-27-17-7-3-4-8-18(17)32-24/h1-12,19-20H,(H,26,31)(H2,27,28,29,30)/t19-,20-/m1/s1 |
| Total Energy | -2122.246075 |
| Entropy | 2.728526D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2122.245131 |
| Standard InChI Key | InChIKey=NBNDRVMNIOUDLB-WOJBJXKFSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)[C@H]2N=C(N[C]3[C]4C=C[CH][CH][C]4NC(=O)[C@H]23)NC5=N[C]6[CH][CH][CH][CH][C]6S5 |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)[C@H]1N=C(NC2=N[C]3[C]([CH][CH][CH][CH]3)S2)[NH][C]2[C]3[C]([CH][CH][CH]=[CH]3)NC(=O)[C@H]12 |
| Gibbs energy | -2122.326482 |
| Thermal correction to Energy | 0.422349 |
| Thermal correction to Enthalpy | 0.423293 |
| Thermal correction to Gibbs energy | 0.341941 |
