| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)[C@H]1[C@@H](SC2=C1CCCC2)NC(=O)CSc3[nH]c(=O)c(c(n3)C)CCC(=O)O |
| Molar mass | 481.13413 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.47985 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.510888 |
| InChI | InChI=1/C21H27N3O6S2/c1-3-30-20(29)17-13-6-4-5-7-14(13)32-19(17)23-15(25)10-31-21-22-11(2)12(18(28)24-21)8-9-16(26)27/h17,19H,3-10H2,1-2H3,(H,23,25)(H,26,27)(H,22,24,28)/t17-,19-/m1/s1/f/h23-24,26H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2218.079444 |
| Input SMILES | CCOC(=O)[C@H]1[C@H](NC(=O)CSc2nc(C)c(c(=O)[nH]2)CCC(=O)O)SC2=C1CCCC2 |
| Number of orbitals | 542 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C21H27N3O6S2/c1-3-30-20(29)17-13-6-4-5-7-14(13)32-19(17)23-15(25)10-31-21-22-11(2)12(18(28)24-21)8-9-16(26)27/h17,19H,3-10H2,1-2H3,(H,23,25)(H,26,27)(H,22,24,28)/t17-,19-/m1/s1 |
| Total Energy | -2218.04799 |
| Entropy | 3.478383D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2218.047046 |
| Standard InChI Key | InChIKey=AXGHXHWCQFJLDO-IEBWSBKVSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@H]1[C@H](NC(=O)CS[C]2[N]C(=C(CCC(O)=O)C(=O)N2)C)SC3=C1CCCC3 |
| SMILES | CCOC(=O)[C@H]1[C@H](NC(=O)CS[C]2[N]C(=C(C(=O)N2)CCC(=O)O)C)SC2=C1CCCC2 |
| Gibbs energy | -2218.150754 |
| Thermal correction to Energy | 0.542342 |
| Thermal correction to Enthalpy | 0.543286 |
| Thermal correction to Gibbs energy | 0.439578 |
