| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOc1ccc(cc1OCC)[C@H]2C(=C(C(=O)N2CCC[NH+](CC)CC)[O-])C(=O)c3ccncc3 |
| Molar mass | 495.27332 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.62105 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.666731 |
| InChI | InChI=1/C28H38N3O5/c1-5-18-36-22-11-10-21(19-23(22)35-8-4)25-24(26(32)20-12-14-29-15-13-20)27(33)28(34)31(25)17-9-16-30(6-2)7-3/h10-15,19,24-25,30H,5-9,16-18H2,1-4H3/t24-,25-/m0/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1618.745054 |
| Input SMILES | CCCOc1ccc(cc1OCC)[C@H]1C(=C(C(=O)N1CCC[NH+](CC)CC)[O-])C(=O)c1ccncc1 |
| Number of orbitals | 614 |
| Number of virtual orbitals | 481 |
| Standard InChI | InChI=1S/C28H38N3O5/c1-5-18-36-22-11-10-21(19-23(22)35-8-4)25-24(26(32)20-12-14-29-15-13-20)27(33)28(34)31(25)17-9-16-30(6-2)7-3/h10-15,19,24-25,30H,5-9,16-18H2,1-4H3/t24-,25-/m0/s1 |
| Total Energy | -1618.709836 |
| Entropy | 3.662988D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1618.708892 |
| Standard InChI Key | InChIKey=SOOOFCUUSIUUQS-DQEYMECFSA-N |
| Final Isomeric SMILES | CCCOc1ccc(cc1OCC)[C@H]2[C@H](C(=O)C(=O)N2CCC[NH](CC)CC)C(=O)c3ccncc3 |
| SMILES | CCCOc1ccc(cc1OCC)[C@@H]1N(CCC[NH](CC)CC)C(=O)C(=O)[C@@H]1C(=O)c1ccncc1 |
| Gibbs energy | -1618.818104 |
| Thermal correction to Energy | 0.701948 |
| Thermal correction to Enthalpy | 0.702893 |
| Thermal correction to Gibbs energy | 0.593681 |
