| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1C(=O)C2=C(C(=O)N([C@H]2c3ccc(c(c3)OC)OC)CCC[NH+](C)C)[O-])OCC=C |
| Molar mass | 494.24169 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.13261 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.627786 |
| InChI | InChI=1/C28H35N2O6/c1-7-15-36-20-10-11-21(18(2)16-20)26(31)24-25(19-9-12-22(34-5)23(17-19)35-6)30(28(33)27(24)32)14-8-13-29(3)4/h7,9-12,16-17,24-25,29H,1,8,13-15H2,2-6H3/t24-,25-/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1637.404662 |
| Input SMILES | C=CCOc1ccc(c(c1)C)C(=O)C1=C([O-])C(=O)N([C@H]1c1ccc(c(c1)OC)OC)CCC[NH+](C)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C28H35N2O6/c1-7-15-36-20-10-11-21(18(2)16-20)26(31)24-25(19-9-12-22(34-5)23(17-19)35-6)30(28(33)27(24)32)14-8-13-29(3)4/h7,9-12,16-17,24-25,29H,1,8,13-15H2,2-6H3/t24-,25-/m0/s1 |
| Total Energy | -1637.369583 |
| Entropy | 3.632802D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1637.368639 |
| Standard InChI Key | InChIKey=MGFXOXSFLSWLQO-DQEYMECFSA-N |
| Final Isomeric SMILES | COc1ccc(cc1OC)[C@H]2[C@H](C(=O)C(=O)N2CCC[NH](C)C)C(=O)c3ccc(OCC=C)cc3C |
| SMILES | C=CCOc1ccc(c(c1)C)C(=O)[C@H]1C(=O)C(=O)N([C@H]1c1ccc(c(c1)OC)OC)CCC[NH](C)C |
| Gibbs energy | -1637.476951 |
| Thermal correction to Energy | 0.662865 |
| Thermal correction to Enthalpy | 0.663809 |
| Thermal correction to Gibbs energy | 0.555497 |
