| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]1(Cn2c(ccc2C(=O)N1CCC[NH+](C)C3CCCCC3)c4ccco4)C(=O)NC5CCCCC5 |
| Molar mass | 495.33352 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.13072 |
| Number of basis functions | 626 |
| Zero Point Vibrational Energy | 0.753967 |
| InChI | InChI=1/C29H47N4O3/c1-29(28(35)30-22-11-5-3-6-12-22)21-32-24(26-15-9-20-36-26)16-17-25(32)27(34)33(29)19-10-18-31(2)23-13-7-4-8-14-23/h9,15,20,22-25,31H,3-8,10-14,16-19,21H2,1-2H3,(H,30,35)/t24-,25+,29-/m0/s1/f/h30H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1564.677985 |
| Input SMILES | C[NH+](C1CCCCC1)CCCN1C(=O)c2ccc(n2C[C@@]1(C)C(=O)NC1CCCCC1)c1ccco1 |
| Number of orbitals | 626 |
| Number of virtual orbitals | 492 |
| Standard InChI | InChI=1S/C29H47N4O3/c1-29(28(35)30-22-11-5-3-6-12-22)21-32-24(26-15-9-20-36-26)16-17-25(32)27(34)33(29)19-10-18-31(2)23-13-7-4-8-14-23/h9,15,20,22-25,31H,3-8,10-14,16-19,21H2,1-2H3,(H,30,35)/t24-,25+,29-/m0/s1 |
| Total Energy | -1564.645698 |
| Entropy | 3.440617D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1564.644754 |
| Standard InChI Key | InChIKey=HXLXMTAQDRJNPZ-FVVBACEJSA-N |
| Final Isomeric SMILES | C[NH](CCCN1C(=O)[C@H]2CC[C@H](N2C[C@@]1(C)C(=O)NC3CCCCC3)c4occc4)C5CCCCC5 |
| SMILES | C[NH](C1CCCCC1)CCCN1C(=O)[C@H]2CC[C@H](N2C[C@@]1(C)C(=O)NC1CCCCC1)c1ccco1 |
| Gibbs energy | -1564.747336 |
| Thermal correction to Energy | 0.786254 |
| Thermal correction to Enthalpy | 0.787198 |
| Thermal correction to Gibbs energy | 0.684616 |
