| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1NC(=O)CSc2nnc(s2)[N-]C3=NC(=O)/C(=C/c4ccc(cc4)Cl)/S3 |
| Molar mass | 500.00764 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.5416 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.355205 |
| InChI | InChI=1/C21H15ClN5O2S3/c1-12-4-2-3-5-15(12)23-17(28)11-30-21-27-26-20(32-21)25-19-24-18(29)16(31-19)10-13-6-8-14(22)9-7-13/h2-10H,11H2,1H3,(H,23,28)/b16-10-/f/h23H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2877.635454 |
| Input SMILES | O=C(Nc1ccccc1C)CSc1nnc(s1)[N-]C1=NC(=O)/C(=C/c2ccc(cc2)Cl)/S1 |
| Number of orbitals | 526 |
| Number of virtual orbitals | 397 |
| Standard InChI | InChI=1S/C21H15ClN5O2S3/c1-12-4-2-3-5-15(12)23-17(28)11-30-21-27-26-20(32-21)25-19-24-18(29)16(31-19)10-13-6-8-14(22)9-7-13/h2-10H,11H2,1H3,(H,23,28)/b16-10- |
| Total Energy | -2877.607726 |
| Entropy | 3.303371D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2877.606782 |
| Standard InChI Key | InChIKey=UIOXDMPBRKYKGL-YBEGLDIGSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1NC(=O)CSC2=N[N][C]([N][C]3[N]C(=O)\C(S3)=C\[C]4[CH][CH][C](Cl)[CH][CH]4)S2 |
| SMILES | O=C(N[C]1[CH][CH][CH][CH][C]1C)CSC1=N[N][C]([N][C]2[N][C](=O)/C(=C/[C]3[CH][CH][C]([CH][CH]3)Cl)/S2)S1 |
| Gibbs energy | -2877.705272 |
| Thermal correction to Energy | 0.382933 |
| Thermal correction to Enthalpy | 0.383878 |
| Thermal correction to Gibbs energy | 0.285388 |
