| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@]12CCCC[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@]4(C[NH+](CCO)CCO)O)C |
| Molar mass | 394.33212 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.50301 |
| Number of basis functions | 508 |
| Zero Point Vibrational Energy | 0.718233 |
| InChI | InChI=1/C24H44NO3/c1-22-10-4-3-5-18(22)6-7-19-20(22)8-11-23(2)21(19)9-12-24(23,28)17-25(13-15-26)14-16-27/h18-21,25-28H,3-17H2,1-2H3/t18-,19+,20-,21+,22+,23-,24+/m0/s1 |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1212.556339 |
| Input SMILES | OCC[NH+](C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@@]1(C)CCCC2)CCO |
| Number of orbitals | 508 |
| Number of virtual orbitals | 399 |
| Standard InChI | InChI=1S/C24H44NO3/c1-22-10-4-3-5-18(22)6-7-19-20(22)8-11-23(2)21(19)9-12-24(23,28)17-25(13-15-26)14-16-27/h18-21,25-28H,3-17H2,1-2H3/t18-,19+,20-,21+,22+,23-,24+/m0/s1 |
| Total Energy | -1212.529636 |
| Entropy | 2.809928D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1212.528692 |
| Standard InChI Key | InChIKey=KGRRWZHTYQAOPI-PKQJRJOWSA-N |
| Final Isomeric SMILES | C[C@@]12CCCC[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@@H]3CC[C@@]4(O)C[NH](CCO)CCO |
| SMILES | OCC[NH](C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@@]1(C)CCCC2)CCO |
| Gibbs energy | -1212.61247 |
| Thermal correction to Energy | 0.744935 |
| Thermal correction to Enthalpy | 0.74588 |
| Thermal correction to Gibbs energy | 0.662102 |
