| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C(N=C([C@H]1C(=O)C2=C(C(=O)N([C@@H]2c3ccc(cc3)OC)CCN4CCOCC4)[O-])C)C(=O)OC |
| Molar mass | 496.20838 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.34051 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.578105 |
| InChI | InChI=1/C26H30N3O7/c1-15-19(16(2)27-21(15)26(33)35-4)23(30)20-22(17-5-7-18(34-3)8-6-17)29(25(32)24(20)31)10-9-28-11-13-36-14-12-28/h5-8,19,22H,9-14H2,1-4H3/t19-,22+/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1688.874774 |
| Input SMILES | COc1ccc(cc1)[C@H]1N(CCN2CCOCC2)C(=O)C(=C1C(=O)[C@@H]1C(=NC(=C1C)C(=O)OC)C)[O-] |
| Number of orbitals | 600 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C26H30N3O7/c1-15-19(16(2)27-21(15)26(33)35-4)23(30)20-22(17-5-7-18(34-3)8-6-17)29(25(32)24(20)31)10-9-28-11-13-36-14-12-28/h5-8,19,22H,9-14H2,1-4H3/t19-,22+/m0/s1 |
| Total Energy | -1688.841651 |
| Entropy | 3.527251D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1688.840707 |
| Standard InChI Key | InChIKey=GUPYXQAUNQIUCI-SIKLNZKXSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[C]([C]([O])C(=O)N2CCN3CCOCC3)C(=O)[C@@H]4C(=NC(=C4C)C(=O)OC)C |
| SMILES | COC(=O)C1=C(C)[C@@H](C(=N1)C)[C]([C]1[C]([O])C(=O)N([C@@H]1[C]1[CH][CH][C]([CH][CH]1)OC)CCN1CCOCC1)=O |
| Gibbs energy | -1688.945872 |
| Thermal correction to Energy | 0.611228 |
| Thermal correction to Enthalpy | 0.612172 |
| Thermal correction to Gibbs energy | 0.507007 |
