| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCc1ccc(cc1)N2C(=O)/C(=C\c3cc(n(c3C)c4cccc(c4)C(=O)[O-])C)/C(=O)NC2=S |
| Molar mass | 500.1644 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.14377 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.525764 |
| InChI | InChI=1/C28H27N3O4S/c1-4-5-7-19-10-12-22(13-11-19)31-26(33)24(25(32)29-28(31)36)16-21-14-17(2)30(18(21)3)23-9-6-8-20(15-23)27(34)35/h6,8-16H,4-5,7H2,1-3H3,(H2,29,32,36)/f/h29,36H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1935.348629 |
| Input SMILES | CCCCc1ccc(cc1)N1C(=S)NC(=O)/C(=C/c2cc(n(c2C)c2cccc(c2)C(=O)[O-])C)/C1=O |
| Number of orbitals | 596 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C28H27N3O4S/c1-4-5-7-19-10-12-22(13-11-19)31-26(33)24(25(32)29-28(31)36)16-21-14-17(2)30(18(21)3)23-9-6-8-20(15-23)27(34)35/h6,8-16H,4-5,7H2,1-3H3,(H2,29,32,36) |
| Total Energy | -1935.31684 |
| Entropy | 3.437464D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1935.315896 |
| Standard InChI Key | InChIKey=WSQUXGPUFVUJFP-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCC[C]1[CH][CH][C]([CH][CH]1)N2[C](S)NC(=O)[C]([CH][C]3C=C(C)N([C]3C)[C]4[CH][CH][CH][C]([CH]4)[C](=O)=O)C2=O |
| SMILES | CCCC[C]1[CH][CH][C]([CH][CH]1)N1[C](S)NC(=O)[C]([CH][C]2[CH]=C([N]([C]2C)[C]2[CH][CH][CH][C]([CH]2)[C](=O)=O)C)C1=O |
| Gibbs energy | -1935.418384 |
| Thermal correction to Energy | 0.557553 |
| Thermal correction to Enthalpy | 0.558498 |
| Thermal correction to Gibbs energy | 0.45601 |
