| 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)CC=C)N3CCC[C@H](C3)C(=O)OCC |
| Molar mass | 528.1865 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.66459 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.596279 |
| InChI | InChI=1/C26H34N4O4S2/c1-5-8-13-29-22(28-12-9-10-18(16-28)25(33)34-7-3)19(17(4)20(15-27)23(29)31)14-21-24(32)30(11-6-2)26(35)36-21/h6,14,17-18,20H,2,5,7-13,16H2,1,3-4H3/b21-14+/t17-,18+,20+/m0/s1 |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2314.884969 |
| Input SMILES | CCCCn1c(N2CCC[C@H](C2)C(=O)OCC)c(/C=C\2/SC(=S)N(C2=O)CC=C)c(c(c1=O)C#N)C |
| Number of orbitals | 612 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C26H34N4O4S2/c1-5-8-13-29-22(28-12-9-10-18(16-28)25(33)34-7-3)19(17(4)20(15-27)23(29)31)14-21-24(32)30(11-6-2)26(35)36-21/h6,14,17-18,20H,2,5,7-13,16H2,1,3-4H3/b21-14+/t17-,18+,20+/m0/s1 |
| Total Energy | -2314.849542 |
| Entropy | 3.654369D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2314.848598 |
| Standard InChI Key | InChIKey=ACOAUYDUYIECNS-PMUDHPMZSA-N |
| Final Isomeric SMILES | CCCCN1C(=O)[C@H](C#N)[C@@H](C)C(=C1N2CCC[C@H](C2)C(=O)OCC)\C=C3\SC(=S)N(CC=C)C3=O |
| SMILES | CCCCN1C(=C(/C=C\2/SC(=S)N(C2=O)CC=C)[C@@H]([C@H](C1=O)C#N)C)N1CCC[C@H](C1)C(=O)OCC |
| Gibbs energy | -2314.957553 |
| Thermal correction to Energy | 0.631706 |
| Thermal correction to Enthalpy | 0.63265 |
| Thermal correction to Gibbs energy | 0.523695 |
