| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1OC)[C@@H]2c3c(=O)c4ccc5ccccc5c4oc3C(=O)N2CCC[NH+](C)C |
| Molar mass | 487.2233 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.66922 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.599695 |
| InChI | InChI=1/C29H31N2O5/c1-5-35-22-14-12-19(17-23(22)34-4)25-24-26(32)21-13-11-18-9-6-7-10-20(18)27(21)36-28(24)29(33)31(25)16-8-15-30(2)3/h6-7,9-14,17,25,30H,5,8,15-16H2,1-4H3/t25-/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1598.646175 |
| Input SMILES | CCOc1ccc(cc1OC)[C@H]1N(CCC[NH+](C)C)C(=O)c2c1c(=O)c1c(o2)c2ccccc2cc1 |
| Number of orbitals | 602 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C29H31N2O5/c1-5-35-22-14-12-19(17-23(22)34-4)25-24-26(32)21-13-11-18-9-6-7-10-20(18)27(21)36-28(24)29(33)31(25)16-8-15-30(2)3/h6-7,9-14,17,25,30H,5,8,15-16H2,1-4H3/t25-/m1/s1 |
| Total Energy | -1598.614775 |
| Entropy | 3.346503D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1598.613831 |
| Standard InChI Key | InChIKey=QPWGMEPJDLKALB-RUZDIDTESA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][C]1OC)[C@H]2N(CCC[NH](C)C)C(=O)C3=C2C(=O)[C]4C=C[C]5[CH][CH][CH][CH][C]5[C]4O3 |
| SMILES | CCO[C]1[CH][CH][C]([CH][C]1OC)[C@H]1N(CCC[NH](C)C)C(=O)C2=C1C(=O)[C]1[C]([C]3[CH][CH][CH][CH][C]3[CH]=[CH]1)O2 |
| Gibbs energy | -1598.713607 |
| Thermal correction to Energy | 0.631095 |
| Thermal correction to Enthalpy | 0.63204 |
| Thermal correction to Gibbs energy | 0.532263 |
