| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@]1(C(=O)N(C(=O)N1)CC(=O)Nc2c(ccs2)C(=O)N)c3ccc(c(c3)Cl)Cl |
| Molar mass | 440.01128 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.35604 |
| Number of basis functions | 460 |
| Zero Point Vibrational Energy | 0.32486 |
| InChI | InChI=1/C17H14Cl2N4O4S/c1-17(8-2-3-10(18)11(19)6-8)15(26)23(16(27)22-17)7-12(24)21-14-9(13(20)25)4-5-28-14/h2-6H,7H2,1H3,(H2,20,25)(H,21,24)(H,22,27)/t17-/m0/s1/f/h21-22H,20H2 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -2485.396513 |
| Input SMILES | O=C(Nc1sccc1C(=O)N)CN1C(=O)N[C@@](C1=O)(C)c1ccc(c(c1)Cl)Cl |
| Number of orbitals | 460 |
| Number of virtual orbitals | 347 |
| Standard InChI | InChI=1S/C17H14Cl2N4O4S/c1-17(8-2-3-10(18)11(19)6-8)15(26)23(16(27)22-17)7-12(24)21-14-9(13(20)25)4-5-28-14/h2-6H,7H2,1H3,(H2,20,25)(H,21,24)(H,22,27)/t17-/m0/s1 |
| Total Energy | -2485.371942 |
| Entropy | 2.851820D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2485.370997 |
| Standard InChI Key | InChIKey=WWUGLQISQUYRMF-KRWDZBQOSA-N |
| Final Isomeric SMILES | C[C@]1(NC(=O)N(CC(=O)N[C]2SC=C[C]2C(N)=O)C1=O)[C]3[CH][CH][C](Cl)[C](Cl)[CH]3 |
| SMILES | O=C(N[C]1SC=[CH][C]1C(=O)N)CN1C(=O)N[C@@](C1=O)(C)[C]1[CH][CH][C]([C]([CH]1)Cl)Cl |
| Gibbs energy | -2485.456024 |
| Thermal correction to Energy | 0.349431 |
| Thermal correction to Enthalpy | 0.350375 |
| Thermal correction to Gibbs energy | 0.265348 |
