| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOc1ccc(cc1OC)[C@@H]2CN3C(=O)CN(C(=O)[C@@]3([C@@H]4C2=c5ccccc5=[NH+]4)C)CCCO |
| Molar mass | 492.24985 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.36035 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.635208 |
| InChI | InChI=1/C28H35N3O5/c1-4-14-36-22-11-10-18(15-23(22)35-3)20-16-31-24(33)17-30(12-7-13-32)27(34)28(31,2)26-25(20)19-8-5-6-9-21(19)29-26/h5-6,8-11,15,20-21,26,29,32H,4,7,12-14,16-17H2,1-3H3/t20-,21-,26-,28-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1616.934551 |
| Input SMILES | CCCOc1ccc(cc1OC)[C@@H]1CN2C(=O)CN(C(=O)[C@@]2([C@@H]2C1=c1ccccc1=[NH+]2)C)CCCO |
| Number of orbitals | 608 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C28H35N3O5/c1-4-14-36-22-11-10-18(15-23(22)35-3)20-16-31-24(33)17-30(12-7-13-32)27(34)28(31,2)26-25(20)19-8-5-6-9-21(19)29-26/h5-6,8-11,15,20-21,26,29,32H,4,7,12-14,16-17H2,1-3H3/t20-,21-,26-,28-/m0/s1 |
| Total Energy | -1616.902348 |
| Entropy | 3.354352D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1616.901404 |
| Standard InChI Key | InChIKey=HKMWAYZBWGXNST-SPGHZVCYSA-N |
| Final Isomeric SMILES | CCCOc1ccc(cc1OC)[C@@H]2CN3C(=O)CN(CCCO)C(=O)[C@]3(C)[C@H]4N[C@H]5C=CC=CC5=C24 |
| SMILES | CCCOc1ccc(cc1OC)[C@@H]1CN2C(=O)CN(C(=O)[C@@]2([C@@H]2C1=C1C=CC=C[C@@H]1N2)C)CCCO |
| Gibbs energy | -1617.001414 |
| Thermal correction to Energy | 0.667411 |
| Thermal correction to Enthalpy | 0.668356 |
| Thermal correction to Gibbs energy | 0.568346 |
