| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCn1c(c([nH+]c1SCC(=O)NN2C(=O)C3(CCC(CC3)C)NC2=O)C)C |
| Molar mass | 422.22259 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.054 |
| Number of basis functions | 503 |
| Zero Point Vibrational Energy | 0.56039 |
| InChI | InChI=1/C20H32N5O3S/c1-5-6-11-24-15(4)14(3)21-19(24)29-12-16(26)23-25-17(27)20(22-18(25)28)9-7-13(2)8-10-20/h13,21H,5-12H2,1-4H3,(H,22,28)(H,23,26)/t13-,20+/f/h22-23H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1669.658507 |
| Input SMILES | CCCCn1c(SCC(=O)NN2C(=O)NC3(C2=O)CCC(CC3)C)[nH+]c(c1C)C |
| Number of orbitals | 503 |
| Number of virtual orbitals | 390 |
| Standard InChI | InChI=1S/C20H32N5O3S/c1-5-6-11-24-15(4)14(3)21-19(24)29-12-16(26)23-25-17(27)20(22-18(25)28)9-7-13(2)8-10-20/h13,21H,5-12H2,1-4H3,(H,22,28)(H,23,26)/t13-,20+ |
| Total Energy | -1669.62889 |
| Entropy | 3.224853D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1669.627946 |
| Standard InChI Key | InChIKey=PGUMSJKJSQSWOM-NXHRWCDGSA-N |
| Final Isomeric SMILES | CCCCN1[C](NC(=C1C)C)SCC(=O)NN2C(=O)N[C@]3(CC[C@@H](C)CC3)C2=O |
| SMILES | CCCC[N]1[C]([NH]C(=C1C)C)SCC(=O)NN1C(=O)N[C@@]2(C1=O)CC[C@H](CC2)C |
| Gibbs energy | -1669.724095 |
| Thermal correction to Energy | 0.590006 |
| Thermal correction to Enthalpy | 0.59095 |
| Thermal correction to Gibbs energy | 0.494802 |
