| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)C1=c2n(/c(=C/c3ccccc3Cl)/c(=O)o2)-c4c(nc(o4)N)[C@@H]1c5ccccc5Cl |
| Molar mass | 483.03888 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.33724 |
| Number of basis functions | 533 |
| Zero Point Vibrational Energy | 0.373248 |
| InChI | InChI=1/C23H15Cl2N3O5/c1-31-22(30)17-16(12-7-3-5-9-14(12)25)18-20(33-23(26)27-18)28-15(21(29)32-19(17)28)10-11-6-2-4-8-13(11)24/h2-10,16H,1H3,(H2,26,27)/b15-10+/t16-/m1/s1/f/h26H2 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2335.938344 |
| Input SMILES | COC(=O)C1=c2oc(=O)/c(=C\c3ccccc3Cl)/n2-c2c([C@@H]1c1ccccc1Cl)nc(o2)N |
| Number of orbitals | 533 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C23H15Cl2N3O5/c1-31-22(30)17-16(12-7-3-5-9-14(12)25)18-20(33-23(26)27-18)28-15(21(29)32-19(17)28)10-11-6-2-4-8-13(11)24/h2-10,16H,1H3,(H2,26,27)/b15-10+/t16-/m1/s1 |
| Total Energy | -2335.911804 |
| Entropy | 2.965018D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2335.91086 |
| Standard InChI Key | InChIKey=ZXIYOFNPRDVORT-AAGJOFLKSA-N |
| Final Isomeric SMILES | COC(=O)C1=C2OC(=O)\C(=C/[C]3[CH][CH][CH][CH][C]3Cl)N2c4oc(N)nc4[C@@H]1[C]5[CH][CH][CH][CH][C]5Cl |
| SMILES | COC(=O)C1=c2oc(=O)/c(=C\[C]3[CH][CH][CH][CH][C]3Cl)/n2-c2c([C@@H]1[C]1[CH][CH][CH][CH][C]1Cl)nc(o2)N |
| Gibbs energy | -2335.999262 |
| Thermal correction to Energy | 0.399789 |
| Thermal correction to Enthalpy | 0.400733 |
| Thermal correction to Gibbs energy | 0.31233 |
