| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@H](N2C(=CSC2=N1)/C=C(/NCc3ccco3)\[O-])c4cccc(c4)Cl)C(=O)Nc5ccccc5 |
| Molar mass | 517.11012 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.10158 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.475 |
| InChI | InChI=1/C27H22ClN4O3S/c1-17-24(26(34)31-20-9-3-2-4-10-20)25(18-7-5-8-19(28)13-18)32-21(16-36-27(32)30-17)14-23(33)29-15-22-11-6-12-35-22/h2-14,16,25,29H,15H2,1H3,(H,31,34)/t25-/m1/s1/f/h31H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2334.149444 |
| Input SMILES | [O-]/C(=C\C1=CSC2=NC(=C([C@H](N12)c1cccc(c1)Cl)C(=O)Nc1ccccc1)C)/NCc1ccco1 |
| Number of orbitals | 592 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C27H22ClN4O3S/c1-17-24(26(34)31-20-9-3-2-4-10-20)25(18-7-5-8-19(28)13-18)32-21(16-36-27(32)30-17)14-23(33)29-15-22-11-6-12-35-22/h2-14,16,25,29H,15H2,1H3,(H,31,34)/t25-/m1/s1 |
| Total Energy | -2334.119318 |
| Entropy | 3.344894D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2334.118374 |
| Standard InChI Key | InChIKey=AICKAXJFAMBOAY-RUZDIDTESA-N |
| Final Isomeric SMILES | CC1=C([C@@H]([C]2[CH][CH][CH][C](Cl)[CH]2)N3[C]([N]1)SC=C3[CH][C]([O])NCc4occc4)C(=O)N[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C(C1=[C]([N][C]2[N]([C@@H]1[C]1[CH][CH][CH][C]([CH]1)Cl)[C](=CS2)[CH][C]([O])NCC1=[CH][CH]=CO1)C)N[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2334.218102 |
| Thermal correction to Energy | 0.505126 |
| Thermal correction to Enthalpy | 0.50607 |
| Thermal correction to Gibbs energy | 0.406342 |
