| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCCN1[C@@H](c2c(=O)c3cc(c(cc3oc2C1=O)C)C)c4ccc(cc4)OC |
| Molar mass | 449.24403 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.44174 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.603964 |
| InChI | InChI=1/C27H33N2O4/c1-6-28(7-2)13-8-14-29-24(19-9-11-20(32-5)12-10-19)23-25(30)21-15-17(3)18(4)16-22(21)33-26(23)27(29)31/h9-12,15-16,24,28H,6-8,13-14H2,1-5H3/t24-/m1/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1449.226898 |
| Input SMILES | CC[NH+](CCCN1[C@H](c2ccc(cc2)OC)c2c(C1=O)oc1c(c2=O)cc(c(c1)C)C)CC |
| Number of orbitals | 561 |
| Number of virtual orbitals | 441 |
| Standard InChI | InChI=1S/C27H33N2O4/c1-6-28(7-2)13-8-14-29-24(19-9-11-20(32-5)12-10-19)23-25(30)21-15-17(3)18(4)16-22(21)33-26(23)27(29)31/h9-12,15-16,24,28H,6-8,13-14H2,1-5H3/t24-/m1/s1 |
| Total Energy | -1449.196217 |
| Entropy | 3.280899D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1449.195272 |
| Standard InChI Key | InChIKey=RNLWYBLBPUYLAZ-XMMPIXPASA-N |
| Final Isomeric SMILES | CC[NH](CC)CCCN1[C@H]([C]2[CH][CH][C]([CH][CH]2)OC)C3=C(O[C]4[CH][C](C)[C](C)[CH][C]4C3=O)C1=O |
| SMILES | CC[NH](CCCN1[C@H]([C]2[CH][CH][C]([CH][CH]2)OC)C2=C(C1=O)O[C]1[C]([CH][C]([C]([CH]1)C)C)C2=O)CC |
| Gibbs energy | -1449.293092 |
| Thermal correction to Energy | 0.634645 |
| Thermal correction to Enthalpy | 0.635589 |
| Thermal correction to Gibbs energy | 0.537769 |
