| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c(c(c(=O)n(c1=O)C)C(=O)COC(=O)c2ccccc2n3c(=O)c(c(cn3)Cl)Cl)N |
| Molar mass | 479.03994 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.33263 |
| Number of basis functions | 518 |
| Zero Point Vibrational Energy | 0.364501 |
| InChI | InChI=1/C19H15Cl2N5O6/c1-24-15(22)13(16(28)25(2)19(24)31)12(27)8-32-18(30)9-5-3-4-6-11(9)26-17(29)14(21)10(20)7-23-26/h3-7H,8,22H2,1-2H3 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2368.289152 |
| Input SMILES | O=C(c1ccccc1n1ncc(c(c1=O)Cl)Cl)OCC(=O)c1c(N)n(C)c(=O)n(c1=O)C |
| Number of orbitals | 518 |
| Number of virtual orbitals | 395 |
| Standard InChI | InChI=1S/C19H15Cl2N5O6/c1-24-15(22)13(16(28)25(2)19(24)31)12(27)8-32-18(30)9-5-3-4-6-11(9)26-17(29)14(21)10(20)7-23-26/h3-7H,8,22H2,1-2H3 |
| Total Energy | -2368.261682 |
| Entropy | 3.093342D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2368.260737 |
| Standard InChI Key | InChIKey=KEQMOCSTSGVZMU-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN1[C](N)[C](C(=O)COC(=O)[C]2[CH][CH][CH][CH][C]2N3N=CC(=C(Cl)C3=O)Cl)C(=O)N(C)C1=O |
| SMILES | ClC1=[C]([Cl])C(=O)N(N=C1)[C]1[CH][CH][CH][CH][C]1C(=O)OCC(=O)[C]1[C]([NH2])N(C(=O)N(C1=O)C)C |
| Gibbs energy | -2368.352965 |
| Thermal correction to Energy | 0.391971 |
| Thermal correction to Enthalpy | 0.392915 |
| Thermal correction to Gibbs energy | 0.300688 |
