| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(c(cc1OC)OC)CN2CC[NH+](CC2)C3C4CC5CC(C4)CC3C5 |
| Molar mass | 401.28042 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.06134 |
| Number of basis functions | 509 |
| Zero Point Vibrational Energy | 0.639343 |
| InChI | InChI=1/C24H37N2O3/c1-27-21-14-23(29-3)22(28-2)13-20(21)15-25-4-6-26(7-5-25)24-18-9-16-8-17(11-18)12-19(24)10-16/h13-14,16-19,24,26H,4-12,15H2,1-3H3/t16-,17+,18-,19+,24- |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1262.999347 |
| Input SMILES | COc1cc(OC)c(cc1CN1CC[NH+](CC1)C1C2CC3CC1CC(C2)C3)OC |
| Number of orbitals | 509 |
| Number of virtual orbitals | 400 |
| Standard InChI | InChI=1S/C24H37N2O3/c1-27-21-14-23(29-3)22(28-2)13-20(21)15-25-4-6-26(7-5-25)24-18-9-16-8-17(11-18)12-19(24)10-16/h13-14,16-19,24,26H,4-12,15H2,1-3H3/t16-,17+,18-,19+,24- |
| Total Energy | -1262.974345 |
| Entropy | 2.870200D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1262.973401 |
| Standard InChI Key | InChIKey=AJOFSGCYVBJBHK-FSCPQIRNSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C](OC)[C]([CH][C]1CN2CC[NH](CC2)C3C4CC5CC(C4)CC3C5)OC |
| SMILES | CO[C]1[CH][C]([C]([CH][C]1CN1CC[N@H](CC1)[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3)OC)OC |
| Gibbs energy | -1263.058976 |
| Thermal correction to Energy | 0.664346 |
| Thermal correction to Enthalpy | 0.66529 |
| Thermal correction to Gibbs energy | 0.579714 |
