| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCn1c(c(c(c(c1=O)C#N)C)/C=C\2/C(=O)N(C(=S)S2)C(C)C)N3CCC[C@H](C3)C(=O)OCC |
| Molar mass | 530.20215 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.86486 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.620557 |
| InChI | InChI=1/C26H34N4O4S2/c1-6-8-12-29-22(28-11-9-10-18(15-28)25(33)34-7-2)19(17(5)20(14-27)23(29)31)13-21-24(32)30(16(3)4)26(35)36-21/h13,16,18H,6-12,15H2,1-5H3/b21-13-/t18-/m1/s1 |
| Number of occupied orbitals | 141 |
| Energy at 0K | -2316.05385 |
| Input SMILES | CCCCn1c(N2CCC[C@H](C2)C(=O)OCC)c(/C=C/2\SC(=S)N(C2=O)C(C)C)c(c(c1=O)C#N)C |
| Number of orbitals | 616 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C26H34N4O4S2/c1-6-8-12-29-22(28-11-9-10-18(15-28)25(33)34-7-2)19(17(5)20(14-27)23(29)31)13-21-24(32)30(16(3)4)26(35)36-21/h13,16,18H,6-12,15H2,1-5H3/b21-13-/t18-/m1/s1 |
| Total Energy | -2316.017715 |
| Entropy | 3.703807D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2316.01677 |
| Standard InChI Key | InChIKey=IOMIOYBLFTVKTO-LZAZYHHXSA-N |
| Final Isomeric SMILES | CCCCN1C(=O)[C](C#N)[C](C)C(=C1N2CCC[C@H](C2)C(=O)OCC)\C=C3/SC(=S)N(C(C)C)C3=O |
| SMILES | CCCCN1C(=[C]([C]([C](C1=O)C#N)C)/C=C/1\SC(=S)N(C1=O)C(C)C)N1CCC[C@H](C1)C(=O)OCC |
| Gibbs energy | -2316.127199 |
| Thermal correction to Energy | 0.656692 |
| Thermal correction to Enthalpy | 0.657636 |
| Thermal correction to Gibbs energy | 0.547207 |
