| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(N(C(=O)N[C@@H]1c2ccc(cc2)Cl)CC=C)C[NH+]3CCCN(CC3)C(=O)NC(C)C |
| Molar mass | 518.25341 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.61072 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.671351 |
| InChI | InChI=1/C26H37ClN5O4/c1-5-12-32-21(17-30-13-7-14-31(16-15-30)25(34)28-18(3)4)22(24(33)36-6-2)23(29-26(32)35)19-8-10-20(27)11-9-19/h5,8-11,18,23,30H,1,6-7,12-17H2,2-4H3,(H,28,34)(H,29,35)/t23-/m1/s1/f/h28-29H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2036.465179 |
| Input SMILES | C=CCN1C(=O)N[C@@H](C(=C1C[NH+]1CCCN(CC1)C(=O)NC(C)C)C(=O)OCC)c1ccc(cc1)Cl |
| Number of orbitals | 618 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C26H37ClN5O4/c1-5-12-32-21(17-30-13-7-14-31(16-15-30)25(34)28-18(3)4)22(24(33)36-6-2)23(29-26(32)35)19-8-10-20(27)11-9-19/h5,8-11,18,23,30H,1,6-7,12-17H2,2-4H3,(H,28,34)(H,29,35)/t23-/m1/s1 |
| Total Energy | -2036.430991 |
| Entropy | 3.536643D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2036.430047 |
| Standard InChI Key | InChIKey=FKGUWNCVWADYPO-HSZRJFAPSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(C[NH]2CCCN(CC2)C(=O)NC(C)C)N(CC=C)C(=O)N[C@@H]1c3ccc(Cl)cc3 |
| SMILES | C=CCN1C(=O)N[C@@H](C(=C1C[NH]1CCCN(CC1)C(=O)NC(C)C)C(=O)OCC)c1ccc(cc1)Cl |
| Gibbs energy | -2036.535492 |
| Thermal correction to Energy | 0.705539 |
| Thermal correction to Enthalpy | 0.706483 |
| Thermal correction to Gibbs energy | 0.601038 |
