| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]1(C(=O)N(C(=O)N1)Cc2nnc(o2)c3ccc(cc3)Br)c4ccc(c(c4)Cl)Cl |
| Molar mass | 493.95481 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.05045 |
| Number of basis functions | 484 |
| Zero Point Vibrational Energy | 0.320919 |
| InChI | InChI=1/C19H13BrCl2N4O3/c1-19(11-4-7-13(21)14(22)8-11)17(27)26(18(28)23-19)9-15-24-25-16(29-15)10-2-5-12(20)6-3-10/h2-8H,9H2,1H3,(H,23,28)/t19-/m1/s1/f/h23H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -4658.021335 |
| Input SMILES | Brc1ccc(cc1)c1nnc(o1)CN1C(=O)N[C@](C1=O)(C)c1ccc(c(c1)Cl)Cl |
| Number of orbitals | 484 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C19H13BrCl2N4O3/c1-19(11-4-7-13(21)14(22)8-11)17(27)26(18(28)23-19)9-15-24-25-16(29-15)10-2-5-12(20)6-3-10/h2-8H,9H2,1H3,(H,23,28)/t19-/m1/s1 |
| Total Energy | -4657.997553 |
| Entropy | 2.850109D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4657.996609 |
| Standard InChI Key | InChIKey=BPLYWKGICMHOQJ-LJQANCHMSA-N |
| Final Isomeric SMILES | C[C@@]1(NC(=O)N(Cc2oc(nn2)[C]3[CH][CH][C](Br)[CH][CH]3)C1=O)[C]4[CH][CH][C](Cl)[C](Cl)[CH]4 |
| SMILES | Br[C]1[CH][CH][C]([CH][CH]1)c1nnc(o1)CN1C(=O)N[C@](C1=O)(C)[C]1[CH][CH][C]([C]([CH]1)Cl)Cl |
| Gibbs energy | -4658.081585 |
| Thermal correction to Energy | 0.344702 |
| Thermal correction to Enthalpy | 0.345646 |
| Thermal correction to Gibbs energy | 0.26067 |
