| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1COc2ccc(cc2)C(=O)C3=C(C(=O)N([C@H]3c4ccc(cc4)O)CC[NH+](C)C)[O-] |
| Molar mass | 486.21547 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.35003 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.582835 |
| InChI | InChI=1/C29H31N2O5/c1-19-6-4-5-7-22(19)18-36-24-14-10-21(11-15-24)27(33)25-26(20-8-12-23(32)13-9-20)31(17-16-30(2)3)29(35)28(25)34/h4-15,25-26,30,32H,16-18H2,1-3H3/t25-,26-/m0/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1598.180472 |
| Input SMILES | C[NH+](CCN1[C@@H](c2ccc(cc2)O)C(=C(C1=O)[O-])C(=O)c1ccc(cc1)OCc1ccccc1C)C |
| Number of orbitals | 600 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C29H31N2O5/c1-19-6-4-5-7-22(19)18-36-24-14-10-21(11-15-24)27(33)25-26(20-8-12-23(32)13-9-20)31(17-16-30(2)3)29(35)28(25)34/h4-15,25-26,30,32H,16-18H2,1-3H3/t25-,26-/m0/s1 |
| Total Energy | -1598.148802 |
| Entropy | 3.393661D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1598.147858 |
| Standard InChI Key | InChIKey=XSEMHDXTCMSRSZ-UIOOFZCWSA-N |
| Final Isomeric SMILES | C[NH](C)CCN1[C@H]([C@H](C(=O)C1=O)C(=O)c2ccc(OCc3ccccc3C)cc2)c4ccc(O)cc4 |
| SMILES | C[NH](CCN1[C@@H](c2ccc(cc2)O)[C@H](C(=O)C1=O)C(=O)c1ccc(cc1)OCc1ccccc1C)C |
| Gibbs energy | -1598.24904 |
| Thermal correction to Energy | 0.614506 |
| Thermal correction to Enthalpy | 0.61545 |
| Thermal correction to Gibbs energy | 0.514267 |
