| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)/C=C(/C(=O)NCC[NH2+]CCO)\NC(=O)c2ccc(cc2Cl)Cl)Cl |
| Molar mass | 456.06485 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.08284 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.423232 |
| InChI | InChI=1/C20H21Cl3N3O3/c21-14-5-6-15(17(23)12-14)19(28)26-18(11-13-3-1-2-4-16(13)22)20(29)25-8-7-24-9-10-27/h1-6,11-12,27H,7-10,24H2,(H,25,29)(H,26,28)/b18-11-/f/h25-26H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -2535.374539 |
| Input SMILES | OCC[NH2+]CCNC(=O)/C(=C/c1ccccc1Cl)/NC(=O)c1ccc(cc1Cl)Cl |
| Number of orbitals | 489 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C20H21Cl3N3O3/c21-14-5-6-15(17(23)12-14)19(28)26-18(11-13-3-1-2-4-16(13)22)20(29)25-8-7-24-9-10-27/h1-6,11-12,27H,7-10,24H2,(H,25,29)(H,26,28)/b18-11- |
| Total Energy | -2535.347683 |
| Entropy | 3.061781D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2535.346739 |
| Standard InChI Key | InChIKey=JHXYPZDTVRCXBL-WQRHYEAKSA-N |
| Final Isomeric SMILES | OCC[NH2]CCNC(=O)\C(NC(=O)[C]1[CH][CH][C](Cl)[CH][C]1Cl)=C\[C]2[CH][CH][CH][CH][C]2Cl |
| SMILES | OCC[NH2]CCNC(=O)/C(=C/[C]1[CH][CH][CH][CH][C]1Cl)/NC(=O)[C]1[CH][CH][C]([CH][C]1Cl)Cl |
| Gibbs energy | -2535.438026 |
| Thermal correction to Energy | 0.450088 |
| Thermal correction to Enthalpy | 0.451032 |
| Thermal correction to Gibbs energy | 0.359745 |
