| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1CNC(=O)c3cc4cc(ccc4o3)C5(CC[NH+](CC5)C[C@H]6CCC=CC6)O)OCO2 |
| Molar mass | 489.23895 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.71275 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.629438 |
| InChI | InChI=1/C29H33N2O5/c32-28(30-17-21-6-8-25-26(14-21)35-19-34-25)27-16-22-15-23(7-9-24(22)36-27)29(33)10-12-31(13-11-29)18-20-4-2-1-3-5-20/h1-2,6-9,14-16,20,31,33H,3-5,10-13,17-19H2,(H,30,32)/t20-/m1/s1/f/h30H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1599.769299 |
| Input SMILES | O=C(c1oc2c(c1)cc(cc2)C1(O)CC[NH+](CC1)C[C@H]1CCC=CC1)NCc1ccc2c(c1)OCO2 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C29H33N2O5/c32-28(30-17-21-6-8-25-26(14-21)35-19-34-25)27-16-22-15-23(7-9-24(22)36-27)29(33)10-12-31(13-11-29)18-20-4-2-1-3-5-20/h1-2,6-9,14-16,20,31,33H,3-5,10-13,17-19H2,(H,30,32)/t20-/m1/s1 |
| Total Energy | -1599.739938 |
| Entropy | 3.255677D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1599.738994 |
| Standard InChI Key | InChIKey=APRAZPMEQGPZHA-HXUWFJFHSA-N |
| Final Isomeric SMILES | O[C@]1(CC[NH](CC1)C[C@H]2CCC=CC2)c3ccc4oc(cc4c3)C(=O)NCc5ccc6OCOc6c5 |
| SMILES | O=C(c1oc2c(c1)cc(cc2)[C@]1(O)CC[NH](CC1)C[C@H]1CCC=CC1)NCc1ccc2c(c1)OCO2 |
| Gibbs energy | -1599.836062 |
| Thermal correction to Energy | 0.658799 |
| Thermal correction to Enthalpy | 0.659743 |
| Thermal correction to Gibbs energy | 0.562676 |
