| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCn1c(=O)[nH]nc1SCC(=O)N2CCN(CC2)C(=O)CSc3n[nH]c(=O)n3CCC |
| Molar mass | 488.1988 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.42464 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.577796 |
| InChI | InChI=1/C18H32N8O4S2/c1-3-5-25-15(29)19-21-17(25)31-11-13(27)23-7-9-24(10-8-23)14(28)12-32-18-22-20-16(30)26(18)6-4-2/h17-18,21-22H,3-12H2,1-2H3,(H,19,29)(H,20,30)/t17-,18+/f/h19-20H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2229.733291 |
| Input SMILES | CCCn1c(SCC(=O)N2CCN(CC2)C(=O)CSc2n[nH]c(=O)n2CCC)n[nH]c1=O |
| Number of orbitals | 552 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C18H32N8O4S2/c1-3-5-25-15(29)19-21-17(25)31-11-13(27)23-7-9-24(10-8-23)14(28)12-32-18-22-20-16(30)26(18)6-4-2/h17-18,21-22H,3-12H2,1-2H3,(H,19,29)(H,20,30)/t17-,18+ |
| Total Energy | -2229.700935 |
| Entropy | 3.552339D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2229.699991 |
| Standard InChI Key | InChIKey=GZJMWOFYXBAPPK-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCN1[C@@H](NNC1=O)SCC(=O)N2CCN(CC2)C(=O)CS[C@H]3NNC(=O)N3CCC |
| SMILES | CCCN1C(=O)NN[C@H]1SCC(=O)N1CCN(CC1)C(=O)CS[C@H]1NNC(=O)N1CCC |
| Gibbs energy | -2229.805904 |
| Thermal correction to Energy | 0.610152 |
| Thermal correction to Enthalpy | 0.611097 |
| Thermal correction to Gibbs energy | 0.505184 |
