| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C[C@H](CCO1)n2c(=O)c3c(nc2SCC(=O)N)-c4ccccc4CC35CCCC5)C |
| Molar mass | 453.20861 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.31412 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.570464 |
| InChI | InChI=1/C25H31N3O3S/c1-24(2)14-17(9-12-31-24)28-22(30)20-21(27-23(28)32-15-19(26)29)18-8-4-3-7-16(18)13-25(20)10-5-6-11-25/h3-4,7-8,17H,5-6,9-15H2,1-2H3,(H2,26,29)/t17-/m0/s1/f/h26H2 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1749.680804 |
| Input SMILES | NC(=O)CSc1nc2-c3ccccc3CC3(c2c(=O)n1[C@H]1CCOC(C1)(C)C)CCCC3 |
| Number of orbitals | 546 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C25H31N3O3S/c1-24(2)14-17(9-12-31-24)28-22(30)20-21(27-23(28)32-15-19(26)29)18-8-4-3-7-16(18)13-25(20)10-5-6-11-25/h3-4,7-8,17H,5-6,9-15H2,1-2H3,(H2,26,29)/t17-/m0/s1 |
| Total Energy | -1749.652788 |
| Entropy | 3.015361D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1749.651844 |
| Standard InChI Key | InChIKey=NFYFMGCKBREUMD-KRWDZBQOSA-N |
| Final Isomeric SMILES | CC1(C)C[C@H](CCO1)N2[C]([N]C3=C(C2=O)C4(CCCC4)C[C]5[CH][CH][CH][CH][C]35)SCC(N)=O |
| SMILES | NC(=O)CS[C]1[N][C]2=[C]([C](=O)N1[C@H]1CCOC(C1)(C)C)C1(C[C]3[C]2[CH][CH][CH][CH]3)CCCC1 |
| Gibbs energy | -1749.741747 |
| Thermal correction to Energy | 0.59848 |
| Thermal correction to Enthalpy | 0.599425 |
| Thermal correction to Gibbs energy | 0.509522 |
