| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1c2ccc(cc2OC(=O)[C@@H]1CCC(=O)NCCC3=c4ccccc4=[NH+]C3)OCC(=C)C |
| Molar mass | 447.22838 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.95953 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.577475 |
| InChI | InChI=1/C27H31N2O4/c1-17(2)16-32-20-8-9-21-18(3)22(27(31)33-25(21)14-20)10-11-26(30)28-13-12-19-15-29-24-7-5-4-6-23(19)24/h4-9,14,18,22,29H,1,10-13,15-16H2,2-3H3,(H,28,30)/t18-,22+/m0/s1/f/h28H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1448.083141 |
| Input SMILES | CC(=C)COc1ccc2c(c1)OC(=O)[C@@H]([C@H]2C)CCC(=O)NCCC1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 557 |
| Number of virtual orbitals | 438 |
| Standard InChI | InChI=1S/C27H31N2O4/c1-17(2)16-32-20-8-9-21-18(3)22(27(31)33-25(21)14-20)10-11-26(30)28-13-12-19-15-29-24-7-5-4-6-23(19)24/h4-9,14,18,22,29H,1,10-13,15-16H2,2-3H3,(H,28,30)/t18-,22+/m0/s1 |
| Total Energy | -1448.05349 |
| Entropy | 3.283012D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1448.052546 |
| Standard InChI Key | InChIKey=WSUCCBHRTJMOFR-PGRDOPGGSA-N |
| Final Isomeric SMILES | C[C@H]1[C]2[CH][CH][C]([CH][C]2OC(=O)[C@@H]1CCC(=O)NCCC3=C4C=CC=C[C]4NC3)OCC(C)=C |
| SMILES | CC(=C)CO[C]1[CH][CH][C]2[C]([CH]1)OC(=O)[C@@H]([C@H]2C)CCC(=O)NCCC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1 |
| Gibbs energy | -1448.150429 |
| Thermal correction to Energy | 0.607125 |
| Thermal correction to Enthalpy | 0.60807 |
| Thermal correction to Gibbs energy | 0.510187 |
