| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1c(c(c(c(c1=O)C#N)C)/C=C/2\C(=O)N(C(=S)S2)CCCCCC(=O)[O-])N3CCCC3 |
| Molar mass | 487.14737 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.36089 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.514907 |
| InChI | InChI=1/C23H27N4O4S2/c1-3-26-20(25-10-7-8-11-25)16(15(2)17(14-24)21(26)30)13-18-22(31)27(23(32)33-18)12-6-4-5-9-19(28)29/h13H,3-12H2,1-2H3/b18-13+ |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2198.476974 |
| Input SMILES | N#Cc1c(C)c(/C=C\2/SC(=S)N(C2=O)CCCCCC(=O)[O-])c(n(c1=O)CC)N1CCCC1 |
| Number of orbitals | 557 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C23H27N4O4S2/c1-3-26-20(25-10-7-8-11-25)16(15(2)17(14-24)21(26)30)13-18-22(31)27(23(32)33-18)12-6-4-5-9-19(28)29/h13H,3-12H2,1-2H3/b18-13+ |
| Total Energy | -2198.44488 |
| Entropy | 3.477277D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2198.443935 |
| Standard InChI Key | InChIKey=HFOBXTULVODCDO-QGOAFFKASA-N |
| Final Isomeric SMILES | CCN1C(=O)C(=C(C)C(=C1N2CCCC2)\C=C3\SC(=S)N(CCCCC[C]([O])[O])C3=O)C#N |
| SMILES | CCN1C(=[C]([C](=C(C1=O)C#N)C)/C=C\1/S[C]([N](C1=O)CCCCC[C]([O])[O])=S)N1CCCC1 |
| Gibbs energy | -2198.54761 |
| Thermal correction to Energy | 0.547001 |
| Thermal correction to Enthalpy | 0.547945 |
| Thermal correction to Gibbs energy | 0.444271 |
