| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2ccc(cc2)C[NH2+][C@@H]3[C@H]4CO[C@H](O4)[C@@H]([C@H]3[O-])[NH+]5CCC(CC5)C(=O)N |
| Molar mass | 438.23928 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69263 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.595403 |
| InChI | InChI=1/C25H32N3O4/c26-24(30)19-10-12-28(13-11-19)22-23(29)21(20-15-31-25(22)32-20)27-14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,19-23,25,28H,10-15,27H2,(H2,26,30)/t20-,21-,22-,23+,25-/m1/s1/f/h26H2 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1427.259306 |
| Input SMILES | [O-][C@H]1[C@H]([NH2+]Cc2ccc(cc2)c2ccccc2)[C@H]2CO[C@@H]([C@@H]1[NH+]1CCC(CC1)C(=O)N)O2 |
| Number of orbitals | 544 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C25H32N3O4/c26-24(30)19-10-12-28(13-11-19)22-23(29)21(20-15-31-25(22)32-20)27-14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,19-23,25,28H,10-15,27H2,(H2,26,30)/t20-,21-,22-,23+,25-/m1/s1 |
| Total Energy | -1427.232972 |
| Entropy | 2.968539D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1427.232028 |
| Standard InChI Key | InChIKey=OFPHMOLZLJKLAZ-COWNTTACSA-N |
| Final Isomeric SMILES | NC(=O)[C@@H]1CC[NH](CC1)[C@@H]2[C@@H]([O])[C@H]([NH2]C[C]3[CH][CH][C]([CH][CH]3)[C]4[CH][CH][CH][CH][CH]4)[C@H]5CO[C@@H]2O5 |
| SMILES | NC(=O)[C@@H]1CC[N@H](CC1)[C@H]1[C@@H]2OC[C@@H](O2)[C@H]([C@@H]1[O])[NH2]C[C]1[CH][CH][C]([CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1427.320535 |
| Thermal correction to Energy | 0.621736 |
| Thermal correction to Enthalpy | 0.62268 |
| Thermal correction to Gibbs energy | 0.534174 |
