| 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)Cc3ccco3)N4C[C@H](C[C@@H](C4)C)C |
| Molar mass | 524.19158 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.68092 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.598826 |
| InChI | InChI=1/C27H32N4O3S2/c1-5-6-9-30-24(29-14-17(2)11-18(3)15-29)21(19(4)22(13-28)25(30)32)12-23-26(33)31(27(35)36-23)16-20-8-7-10-34-20/h7-8,10,12,17-18H,5-6,9,11,14-16H2,1-4H3/b23-12+/t17-,18-/m0/s1 |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2277.86066 |
| Input SMILES | CCCCn1c(N2C[C@@H](C)C[C@@H](C2)C)c(/C=C\2/SC(=S)N(C2=O)Cc2ccco2)c(c(c1=O)C#N)C |
| Number of orbitals | 612 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C27H32N4O3S2/c1-5-6-9-30-24(29-14-17(2)11-18(3)15-29)21(19(4)22(13-28)25(30)32)12-23-26(33)31(27(35)36-23)16-20-8-7-10-34-20/h7-8,10,12,17-18H,5-6,9,11,14-16H2,1-4H3/b23-12+/t17-,18-/m0/s1 |
| Total Energy | -2277.826912 |
| Entropy | 3.482542D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2277.825968 |
| Standard InChI Key | InChIKey=PSRYWFSGALENRK-OBJVUEPRSA-N |
| Final Isomeric SMILES | CCCCN1C(=O)C(=C(C)C(=C1N2C[C@@H](C)C[C@H](C)C2)\C=C3\SC(=S)N(Cc4occc4)C3=O)C#N |
| SMILES | CCCCn1c(N2C[C@@H](C)C[C@@H](C2)C)c(/C=C\2/SC(=S)N(C2=O)Cc2ccco2)c(c(c1=O)C#N)C |
| Gibbs energy | -2277.9298 |
| Thermal correction to Energy | 0.632574 |
| Thermal correction to Enthalpy | 0.633519 |
| Thermal correction to Gibbs energy | 0.529686 |
