| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)c2c(c(nc(c2C#N)SCC(=O)c3cc4ccc(cc4oc3=O)O)N)C#N |
| Molar mass | 498.09979 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.56282 |
| Number of basis functions | 580 |
| Zero Point Vibrational Energy | 0.425702 |
| InChI | InChI=1/C26H18N4O5S/c1-2-34-17-7-4-14(5-8-17)23-19(11-27)24(29)30-25(20(23)12-28)36-13-21(32)18-9-15-3-6-16(31)10-22(15)35-26(18)33/h3-10,31H,2,13H2,1H3,(H2,29,30)/f/h29H2 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1984.273531 |
| Input SMILES | CCOc1ccc(cc1)c1c(C#N)c(SCC(=O)c2cc3ccc(cc3oc2=O)O)nc(c1C#N)N |
| Number of orbitals | 580 |
| Number of virtual orbitals | 451 |
| Standard InChI | InChI=1S/C26H18N4O5S/c1-2-34-17-7-4-14(5-8-17)23-19(11-27)24(29)30-25(20(23)12-28)36-13-21(32)18-9-15-3-6-16(31)10-22(15)35-26(18)33/h3-10,31H,2,13H2,1H3,(H2,29,30) |
| Total Energy | -1984.242949 |
| Entropy | 3.278585D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1984.242005 |
| Standard InChI Key | InChIKey=SQTSTZDBLQXYGI-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)[C]2[C](C#N)[C](N)[N][C](SCC(=O)C3=C[C]4[CH][CH][C](O)[CH][C]4OC3=O)[C]2C#N |
| SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)[C]1[C]([C]([N][C]([C]1C#N)[NH2])SCC(=O)C1=[CH][C]2[CH][CH][C]([CH][C]2OC1=O)O)C#N |
| Gibbs energy | -1984.339756 |
| Thermal correction to Energy | 0.456284 |
| Thermal correction to Enthalpy | 0.457228 |
| Thermal correction to Gibbs energy | 0.359477 |
