| 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)CCCC(=O)[O-])N3C[C@@H](C[C@@H](C3)C)C |
| Molar mass | 529.19432 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.19002 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.606149 |
| InChI | InChI=1/C26H33N4O4S2/c1-5-6-9-29-23(28-14-16(2)11-17(3)15-28)19(18(4)20(13-27)24(29)33)12-21-25(34)30(26(35)36-21)10-7-8-22(31)32/h12,16-17H,5-11,14-15H2,1-4H3/b21-12+/t16-,17+ |
| Number of occupied orbitals | 141 |
| Energy at 0K | -2315.502882 |
| Input SMILES | CCCCn1c(N2C[C@H](C)C[C@@H](C2)C)c(/C=C\2/SC(=S)N(C2=O)CCCC(=O)[O-])c(c(c1=O)C#N)C |
| Number of orbitals | 614 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C26H33N4O4S2/c1-5-6-9-29-23(28-14-16(2)11-17(3)15-28)19(18(4)20(13-27)24(29)33)12-21-25(34)30(26(35)36-21)10-7-8-22(31)32/h12,16-17H,5-11,14-15H2,1-4H3/b21-12+/t16-,17+ |
| Total Energy | -2315.4673 |
| Entropy | 3.660070D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2315.466356 |
| Standard InChI Key | InChIKey=PTXKTSOVRFSEEF-QALXIQJFSA-N |
| Final Isomeric SMILES | CCCCN1C(=O)[C](C#N)[C](C)C(=C1N2C[C@H](C)C[C@H](C)C2)\C=C3\SC(=S)N(CCC[C]([O])[O])C3=O |
| SMILES | CCCCN1C(=[C]([C]([C](C1=O)C#N)C)/C=C\1/S[C]([N](C1=O)CCC[C]([O])[O])=S)N1C[C@H](C)C[C@@H](C1)C |
| Gibbs energy | -2315.575481 |
| Thermal correction to Energy | 0.64173 |
| Thermal correction to Enthalpy | 0.642675 |
| Thermal correction to Gibbs energy | 0.533549 |
