| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN1C(=C([C@@H](NC1=O)c2ccc(cc2Cl)Cl)C(=O)OCC)CN(C)C3CC[NH+](CC3)C |
| Molar mass | 483.19297 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.40257 |
| Number of basis functions | 554 |
| Zero Point Vibrational Energy | 0.595166 |
| InChI | InChI=1/C23H33Cl2N4O3/c1-5-29-19(14-28(4)16-9-11-27(3)12-10-16)20(22(30)32-6-2)21(26-23(29)31)17-8-7-15(24)13-18(17)25/h7-8,13,16,21,27H,5-6,9-12,14H2,1-4H3,(H,26,31)/t21-/m0/s1/f/h26H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2250.753647 |
| Input SMILES | CCOC(=O)C1=C(CN(C2CC[NH+](CC2)C)C)N(CC)C(=O)N[C@H]1c1ccc(cc1Cl)Cl |
| Number of orbitals | 554 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C23H33Cl2N4O3/c1-5-29-19(14-28(4)16-9-11-27(3)12-10-16)20(22(30)32-6-2)21(26-23(29)31)17-8-7-15(24)13-18(17)25/h7-8,13,16,21,27H,5-6,9-12,14H2,1-4H3,(H,26,31)/t21-/m0/s1 |
| Total Energy | -2250.723051 |
| Entropy | 3.242529D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2250.722107 |
| Standard InChI Key | InChIKey=FGAFAFKLBMLATM-NRFANRHFSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(CN(C)C2CC[NH](C)CC2)N(CC)C(=O)N[C@H]1[C]3[CH][CH][C](Cl)[CH][C]3Cl |
| SMILES | CCOC(=O)C1=C(CN(C2CC[NH](CC2)C)C)N(CC)C(=O)N[C@H]1[C]1[CH][CH][C]([CH][C]1Cl)Cl |
| Gibbs energy | -2250.818783 |
| Thermal correction to Energy | 0.625763 |
| Thermal correction to Enthalpy | 0.626707 |
| Thermal correction to Gibbs energy | 0.530031 |
