| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1CCN(CC1)[C@H]2/C(=N/S(=O)(=O)c3cc(ccc3Cl)Cl)/[NH+]=c4ccccc4=[NH+]2 |
| Molar mass | 510.08953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 5.144 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.481436 |
| InChI | InChI=1/C22H24Cl2N4O4S/c1-2-32-22(29)14-9-11-28(12-10-14)21-20(25-17-5-3-4-6-18(17)26-21)27-33(30,31)19-13-15(23)7-8-16(19)24/h3-8,13-14,21,26H,2,9-12H2,1H3,(H,25,27,30,31)/t21-/m0/s1/f/h25H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2679.625165 |
| Input SMILES | CCOC(=O)C1CCN(CC1)[C@@H]1[NH+]=c2ccccc2=[NH+]/C/1=N\S(=O)(=O)c1cc(Cl)ccc1Cl |
| Number of orbitals | 555 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C22H24Cl2N4O4S/c1-2-32-22(29)14-9-11-28(12-10-14)21-20(25-17-5-3-4-6-18(17)26-21)27-33(30,31)19-13-15(23)7-8-16(19)24/h3-8,13-14,21,26H,2,9-12H2,1H3,(H,25,27,30,31)/t21-/m0/s1 |
| Total Energy | -2679.596099 |
| Entropy | 3.215697D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2679.595155 |
| Standard InChI Key | InChIKey=MENUWBBKQLMXOY-NRFANRHFSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@@H]1CCN(CC1)[C@@H]2N[C]3C=CC=C[C]3NC2=N[S]([O])(=O)[C]4[CH][C](Cl)[CH][CH][C]4Cl |
| SMILES | CCOC(=O)[C@@H]1CC[N@@]([C@@H]2[NH][C]3[CH]=CC=[CH][C]3[NH]/C/2=N\[S@]([O])(=O)[C]2[CH][C]([CH][CH][C]2Cl)Cl)CC1 |
| Gibbs energy | -2679.691031 |
| Thermal correction to Energy | 0.510502 |
| Thermal correction to Enthalpy | 0.511446 |
| Thermal correction to Gibbs energy | 0.41557 |
