| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCCN1[C@H](C(=C(C1=O)[O-])C(=O)c2cnn(c2C)c3ccccc3)c4ccccc4F |
| Molar mass | 490.23802 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.2597 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.595409 |
| InChI | InChI=1/C28H38FN4O3/c1-4-31(5-2)16-11-17-32-25(21-14-9-10-15-23(21)29)24(27(35)28(32)36)26(34)22-18-30-33(19(22)3)20-12-7-6-8-13-20/h6-10,12-15,19,22,24-25,28,30-31,36H,4-5,11,16-18H2,1-3H3/t19-,22-,24+,25+,28+/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1619.512239 |
| Input SMILES | CC[NH+](CCCN1C(=O)C(=C([C@@H]1c1ccccc1F)C(=O)c1cnn(c1C)c1ccccc1)[O-])CC |
| Number of orbitals | 602 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C28H38FN4O3/c1-4-31(5-2)16-11-17-32-25(21-14-9-10-15-23(21)29)24(27(35)28(32)36)26(34)22-18-30-33(19(22)3)20-12-7-6-8-13-20/h6-10,12-15,19,22,24-25,28,30-31,36H,4-5,11,16-18H2,1-3H3/t19-,22-,24+,25+,28+/m1/s1 |
| Total Energy | -1619.480661 |
| Entropy | 3.357303D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1619.479717 |
| Standard InChI Key | InChIKey=QNCNEBIHQXEIDK-ACIAGFKZSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCCN1[C@@H](O)C(=O)[C@@H]([C@@H]1c2ccccc2F)C(=O)[C@@H]3CNN([C@@H]3C)c4ccccc4 |
| SMILES | CC[NH](CCCN1[C@@H](O)C(=O)[C@@H]([C@@H]1c1ccccc1F)C(=O)[C@@H]1CNN([C@@H]1C)c1ccccc1)CC |
| Gibbs energy | -1619.579815 |
| Thermal correction to Energy | 0.626987 |
| Thermal correction to Enthalpy | 0.627931 |
| Thermal correction to Gibbs energy | 0.527833 |
