| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)C[C@@H](c1ccccc1)NC(=O)CNC(=O)[C@H]2c3ccccc3C(=O)N2C4CC4 |
| Molar mass | 435.17942 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.21074 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.496452 |
| InChI | InChI=1/C24H25N3O5/c1-32-21(29)13-19(15-7-3-2-4-8-15)26-20(28)14-25-23(30)22-17-9-5-6-10-18(17)24(31)27(22)16-11-12-16/h2-10,16,19,22H,11-14H2,1H3,(H,25,30)(H,26,28)/t19-,22+/m0/s1/f/h25-26H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1460.616489 |
| Input SMILES | COC(=O)C[C@@H](c1ccccc1)NC(=O)CNC(=O)[C@H]1c2ccccc2C(=O)N1C1CC1 |
| Number of orbitals | 530 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C24H25N3O5/c1-32-21(29)13-19(15-7-3-2-4-8-15)26-20(28)14-25-23(30)22-17-9-5-6-10-18(17)24(31)27(22)16-11-12-16/h2-10,16,19,22H,11-14H2,1H3,(H,25,30)(H,26,28)/t19-,22+/m0/s1 |
| Total Energy | -1460.588169 |
| Entropy | 3.259802D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1460.587224 |
| Standard InChI Key | InChIKey=OYKUQOAJHBVKGN-SIKLNZKXSA-N |
| Final Isomeric SMILES | COC(=O)C[C@H](NC(=O)CNC(=O)[C@H]1[C]2[CH][CH][CH][CH][C]2C(=O)N1C3CC3)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | COC(=O)C[C@@H]([C]1[CH][CH][CH][CH][CH]1)NC(=O)CNC(=O)[C@H]1[C]2[CH][CH][CH][CH][C]2C(=O)N1C1CC1 |
| Gibbs energy | -1460.684415 |
| Thermal correction to Energy | 0.524772 |
| Thermal correction to Enthalpy | 0.525716 |
| Thermal correction to Gibbs energy | 0.428526 |
