| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)C3=C([C@H](N4C(=[NH+]3)N=C(N4)SC)c5ccc(cc5)OC)[C@H](O2)c6ccc(cc6)OC |
| Molar mass | 499.18039 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.82867 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.544646 |
| InChI | InChI=1/C28H27N4O3S/c1-16-5-14-22-21(15-16)24-23(26(35-22)18-8-12-20(34-3)13-9-18)25(17-6-10-19(33-2)11-7-17)32-27(29-24)30-28(31-32)36-4/h5-15,25-26H,1-4H3,(H2,29,30,31)/t25-,26-/m1/s1/f/h29,31H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1915.159157 |
| Input SMILES | COc1ccc(cc1)[C@H]1Oc2ccc(cc2C2=C1[C@@H](c1ccc(cc1)OC)N1NC(=NC1=[NH+]2)SC)C |
| Number of orbitals | 598 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C28H27N4O3S/c1-16-5-14-22-21(15-16)24-23(26(35-22)18-8-12-20(34-3)13-9-18)25(17-6-10-19(33-2)11-7-17)32-27(29-24)30-28(31-32)36-4/h5-15,25-26H,1-4H3,(H2,29,30,31)/t25-,26-/m1/s1 |
| Total Energy | -1915.128497 |
| Entropy | 3.278014D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1915.127552 |
| Standard InChI Key | InChIKey=YIZOMZQJTVHLPM-CLJLJLNGSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@H]2O[C]3[CH][CH][C](C)[CH][C]3C4=C2[C@@H]([C]5[CH][CH][C]([CH][CH]5)OC)N6N[C]([N][C]6N4)SC |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@H]1O[C]2[CH][CH][C]([CH][C]2C2=C1[C@@H]([C]1[CH][CH][C]([CH][CH]1)OC)[N@]1[C]([N][C]([NH]1)SC)N2)C |
| Gibbs energy | -1915.225286 |
| Thermal correction to Energy | 0.575306 |
| Thermal correction to Enthalpy | 0.576251 |
| Thermal correction to Gibbs energy | 0.478517 |
