| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)c2nc3c(c(n2)SCC(=O)N(C)c4ccccc4)Cc5c(cnc(c5O3)C)CO |
| Molar mass | 498.17256 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.6363 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.527802 |
| InChI | InChI=1/C28H26N4O3S/c1-17-8-7-9-19(12-17)26-30-27-23(13-22-20(15-33)14-29-18(2)25(22)35-27)28(31-26)36-16-24(34)32(3)21-10-5-4-6-11-21/h4-12,14,33H,13,15-16H2,1-3H3 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1914.85214 |
| Input SMILES | OCc1cnc(c2c1Cc1c(SCC(=O)N(c3ccccc3)C)nc(nc1O2)c1cccc(c1)C)C |
| Number of orbitals | 596 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C28H26N4O3S/c1-17-8-7-9-19(12-17)26-30-27-23(13-22-20(15-33)14-29-18(2)25(22)35-27)28(31-26)36-16-24(34)32(3)21-10-5-4-6-11-21/h4-12,14,33H,13,15-16H2,1-3H3 |
| Total Energy | -1914.820589 |
| Entropy | 3.476472D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1914.819645 |
| Standard InChI Key | InChIKey=ZYVDKBAZFGESIX-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)[C]2[N][C]3O[C]4[C](C)[N][CH][C](CO)[C]4C[C]3[C]([N]2)SCC(=O)N(C)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | OC[C]1[CH][N][C]([C]2[C]1C[C]1[C]([N][C]([N][C]1O2)[C]1[CH][CH][CH][C]([CH]1)C)SCC(=O)N([C]1[CH][CH][CH][CH][CH]1)C)C |
| Gibbs energy | -1914.923296 |
| Thermal correction to Energy | 0.559353 |
| Thermal correction to Enthalpy | 0.560298 |
| Thermal correction to Gibbs energy | 0.456646 |
