| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CC(CC([NH2+]1)(C)C)NC(=S)N(Cc2cc(c(cc2OC)OC)OC)C[C@H]3CCCO3)C |
| Molar mass | 480.2896 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.06106 |
| Number of basis functions | 583 |
| Zero Point Vibrational Energy | 0.712693 |
| InChI | InChI=1/C25H43N3O4S/c1-24(2)13-18(14-25(3,4)27-24)26-23(33)28(16-19-9-8-10-32-19)15-17-11-21(30-6)22(31-7)12-20(17)29-5/h11-12,18-19,26,33H,8-10,13-16,27H2,1-7H3/t19-/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1830.526798 |
| Input SMILES | COc1cc(OC)c(cc1CN(C(=S)NC1CC(C)(C)[NH2+]C(C1)(C)C)C[C@H]1CCCO1)OC |
| Number of orbitals | 583 |
| Number of virtual orbitals | 453 |
| Standard InChI | InChI=1S/C25H43N3O4S/c1-24(2)13-18(14-25(3,4)27-24)26-23(33)28(16-19-9-8-10-32-19)15-17-11-21(30-6)22(31-7)12-20(17)29-5/h11-12,18-19,26,33H,8-10,13-16,27H2,1-7H3/t19-/m1/s1 |
| Total Energy | -1830.49316 |
| Entropy | 3.441623D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1830.492215 |
| Standard InChI Key | InChIKey=OJQWCNYOTJMPQF-LJQANCHMSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C](OC)[C]([CH][C]1CN(C[C@H]2CCCO2)[C](S)NC3CC(C)(C)[NH2]C(C)(C)C3)OC |
| SMILES | CO[C]1[CH][C]([C]([CH][C]1C[N]([C]([NH]C1CC(C)(C)[NH2]C(C1)(C)C)S)C[C@H]1CCCO1)OC)OC |
| Gibbs energy | -1830.594827 |
| Thermal correction to Energy | 0.746331 |
| Thermal correction to Enthalpy | 0.747275 |
| Thermal correction to Gibbs energy | 0.644663 |
