| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cccc(c1)CN2CCC[C@](C2=O)(C[NH2+]C3C4CC5CC(C4)CC3C5)O |
| Molar mass | 399.26477 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.33209 |
| Number of basis functions | 505 |
| Zero Point Vibrational Energy | 0.616276 |
| InChI | InChI=1/C24H35N2O3/c1-29-21-5-2-4-16(13-21)14-26-7-3-6-24(28,23(26)27)15-25-22-19-9-17-8-18(11-19)12-20(22)10-17/h2,4-5,13,17-20,22,28H,3,6-12,14-15,25H2,1H3/t17-,18+,19-,20+,22-,24-/m1/s1 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1261.929789 |
| Input SMILES | COc1cccc(c1)CN1CCC[C@@](C1=O)(O)C[NH2+]C1C2CC3CC1CC(C2)C3 |
| Number of orbitals | 505 |
| Number of virtual orbitals | 397 |
| Standard InChI | InChI=1S/C24H35N2O3/c1-29-21-5-2-4-16(13-21)14-26-7-3-6-24(28,23(26)27)15-25-22-19-9-17-8-18(11-19)12-20(22)10-17/h2,4-5,13,17-20,22,28H,3,6-12,14-15,25H2,1H3/t17-,18+,19-,20+,22-,24-/m1/s1 |
| Total Energy | -1261.906008 |
| Entropy | 2.728962D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1261.905064 |
| Standard InChI Key | InChIKey=CJKIWKAPTUDUAY-QPMWQOQNSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]([CH]1)CN2CCC[C@@](O)(C[NH2]C3C4CC5CC(C4)CC3C5)C2=O |
| SMILES | CO[C]1[CH][CH][CH][C]([CH]1)C[N]1[C](=O)[C@](CCC1)(O)C[NH2][C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 |
| Gibbs energy | -1261.986428 |
| Thermal correction to Energy | 0.640057 |
| Thermal correction to Enthalpy | 0.641002 |
| Thermal correction to Gibbs energy | 0.559638 |
