| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCNC(=O)c1c2c(sc1NC(=O)/C(=C/C3=Cc4ccccc4OC3)/C#N)CCCC2 |
| Molar mass | 447.16166 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.73261 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.494513 |
| InChI | InChI=1/C25H25N3O3S/c1-2-11-27-24(30)22-19-8-4-6-10-21(19)32-25(22)28-23(29)18(14-26)13-16-12-17-7-3-5-9-20(17)31-15-16/h3,5,7,9,12-13H,2,4,6,8,10-11,15H2,1H3,(H,27,30)(H,28,29)/b18-13+/f/h27-28H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1746.227538 |
| Input SMILES | CCCNC(=O)c1c(NC(=O)/C(=C/C2=Cc3c(OC2)cccc3)/C#N)sc2c1CCCC2 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C25H25N3O3S/c1-2-11-27-24(30)22-19-8-4-6-10-21(19)32-25(22)28-23(29)18(14-26)13-16-12-17-7-3-5-9-20(17)31-15-16/h3,5,7,9,12-13H,2,4,6,8,10-11,15H2,1H3,(H,27,30)(H,28,29)/b18-13+ |
| Total Energy | -1746.199481 |
| Entropy | 3.077880D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1746.198537 |
| Standard InChI Key | InChIKey=UAGSCOOFGKQWSX-QGOAFFKASA-N |
| Final Isomeric SMILES | CCCNC(=O)c1c(NC(=O)\C(=C\C2=C[C]3[CH][CH][CH][CH][C]3OC2)C#N)sc4CCCCc14 |
| SMILES | CCCNC(=O)[C]1=[C](SC2=[C]1CCCC2)NC(=O)/C(=C/C1=C[C]2[C]([CH][CH][CH][CH]2)OC1)/C#N |
| Gibbs energy | -1746.290304 |
| Thermal correction to Energy | 0.52257 |
| Thermal correction to Enthalpy | 0.523515 |
| Thermal correction to Gibbs energy | 0.431748 |
