| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCn1c(c(c(c(c1=O)C#N)C)C(=O)CN2C(=O)/C(=C/c3ccc(cc3)C)/SC2=S)[O-] |
| Molar mass | 466.08952 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.89668 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.422791 |
| InChI | InChI=1/C23H20N3O4S2/c1-4-9-25-20(28)16(11-24)14(3)19(22(25)30)17(27)12-26-21(29)18(32-23(26)31)10-15-7-5-13(2)6-8-15/h5-8,10H,4,9,12H2,1-3H3/b18-10- |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2140.144746 |
| Input SMILES | CCCn1c([O-])c(C(=O)CN2C(=S)S/C(=C\c3ccc(cc3)C)/C2=O)c(c(c1=O)C#N)C |
| Number of orbitals | 528 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C23H20N3O4S2/c1-4-9-25-20(28)16(11-24)14(3)19(22(25)30)17(27)12-26-21(29)18(32-23(26)31)10-15-7-5-13(2)6-8-15/h5-8,10H,4,9,12H2,1-3H3/b18-10- |
| Total Energy | -2140.115829 |
| Entropy | 3.215697D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2140.114885 |
| Standard InChI Key | InChIKey=KIYMBKSZIPKOBK-ZDLGFXPLSA-N |
| Final Isomeric SMILES | CCCN1[C]([O])[C]([C](C)[C](C#N)C1=O)C(=O)CN2C(=S)S\C(=C/[C]3[CH][CH][C](C)[CH][CH]3)C2=O |
| SMILES | CCCN1[C](=O)[C]([C]([C]([C]1[O])[C](=O)C[N]1[C](=S)S/C(=C\[C]2[CH][CH][C]([CH][CH]2)C)/C1=O)C)C#N |
| Gibbs energy | -2140.210761 |
| Thermal correction to Energy | 0.451708 |
| Thermal correction to Enthalpy | 0.452652 |
| Thermal correction to Gibbs energy | 0.356776 |
