| 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)N4CC[NH+](CC4)CC |
| Molar mass | 526.19466 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.38431 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.602904 |
| InChI | InChI=1/C26H32N5O3S2/c1-4-6-9-30-23(29-12-10-28(5-2)11-13-29)20(18(3)21(16-27)24(30)32)15-22-25(33)31(26(35)36-22)17-19-8-7-14-34-19/h7-8,14-15,28H,4-6,9-13,17H2,1-3H3/b22-15+ |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2294.209404 |
| Input SMILES | CCCCn1c(N2CC[NH+](CC2)CC)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/C26H32N5O3S2/c1-4-6-9-30-23(29-12-10-28(5-2)11-13-29)20(18(3)21(16-27)24(30)32)15-22-25(33)31(26(35)36-22)17-19-8-7-14-34-19/h7-8,14-15,28H,4-6,9-13,17H2,1-3H3/b22-15+ |
| Total Energy | -2294.175587 |
| Entropy | 3.529868D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2294.174643 |
| Standard InChI Key | InChIKey=BBEFRHCZHXCRSL-PXLXIMEGSA-N |
| Final Isomeric SMILES | CCCCN1C(=O)C(=C(C)C(=C1N2CC[NH](CC)CC2)\C=C3\SC(=S)N(Cc4occc4)C3=O)C#N |
| SMILES | CCCCn1c(N2CC[NH](CC2)CC)c(/C=C\2/SC(=S)N(C2=O)Cc2ccco2)c(c(c1=O)C#N)C |
| Gibbs energy | -2294.279886 |
| Thermal correction to Energy | 0.636721 |
| Thermal correction to Enthalpy | 0.637666 |
| Thermal correction to Gibbs energy | 0.532423 |
