| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCCC[NH+]1CCN2C(=O)c3ccc(n3C[C@@]2(C)C(=O)NC4CCCCCCC4)c5ccco5 |
| Molar mass | 495.33352 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.05289 |
| Number of basis functions | 626 |
| Zero Point Vibrational Energy | 0.753997 |
| InChI | InChI=1/C29H47N4O3/c1-22-11-8-9-17-31(22)18-19-33-27(34)25-16-15-24(26-14-10-20-36-26)32(25)21-29(33,2)28(35)30-23-12-6-4-3-5-7-13-23/h10,14,20,22-25,31H,3-9,11-13,15-19,21H2,1-2H3,(H,30,35)/t22-,24-,25+,29-/m0/s1/f/h30H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1564.660483 |
| Input SMILES | C[C@H]1CCCC[NH+]1CCN1C(=O)c2ccc(n2C[C@@]1(C)C(=O)NC1CCCCCCC1)c1ccco1 |
| Number of orbitals | 626 |
| Number of virtual orbitals | 492 |
| Standard InChI | InChI=1S/C29H47N4O3/c1-22-11-8-9-17-31(22)18-19-33-27(34)25-16-15-24(26-14-10-20-36-26)32(25)21-29(33,2)28(35)30-23-12-6-4-3-5-7-13-23/h10,14,20,22-25,31H,3-9,11-13,15-19,21H2,1-2H3,(H,30,35)/t22-,24-,25+,29-/m0/s1 |
| Total Energy | -1564.628229 |
| Entropy | 3.397451D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1564.627285 |
| Standard InChI Key | InChIKey=YULWISJDMBBTAB-KCMDQZHASA-N |
| Final Isomeric SMILES | C[C@H]1CCCC[NH]1CCN2C(=O)[C@H]3CC[C@H](N3C[C@@]2(C)C(=O)NC4CCCCCCC4)c5occc5 |
| SMILES | C[C@H]1CCCC[NH]1CCN1C(=O)[C@H]2CC[C@H](N2C[C@@]1(C)C(=O)NC1CCCCCCC1)c1ccco1 |
| Gibbs energy | -1564.72858 |
| Thermal correction to Energy | 0.78625 |
| Thermal correction to Enthalpy | 0.787195 |
| Thermal correction to Gibbs energy | 0.685899 |
