Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | C[C@@H](C(=O)Nc1nccs1)N2C(=O)/C(=C/c3ccccc3)/SC2=S |
Molar mass | 375.01699 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 9.59384 |
Number of basis functions | 398 |
Zero Point Vibrational Energy | 0.290253 |
InChI | InChI=1/C16H13N3O2S3/c1-10(13(20)18-15-17-7-8-23-15)19-14(21)12(24-16(19)22)9-11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18,20)/b12-9-/t10-/m0/s1/f/h18H |
Number of occupied orbitals | 97 |
Energy at 0K | -2118.794688 |
Input SMILES | O=C([C@@H](N1C(=S)S/C(=C\c2ccccc2)/C1=O)C)Nc1nccs1 |
Number of orbitals | 398 |
Number of virtual orbitals | 301 |
Standard InChI | InChI=1S/C16H13N3O2S3/c1-10(13(20)18-15-17-7-8-23-15)19-14(21)12(24-16(19)22)9-11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18,20)/b12-9-/t10-/m0/s1 |
Total Energy | -2118.7744 |
Entropy | 2.499681D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -2118.773456 |
Standard InChI Key | InChIKey=KNNNLWWEBUIPSR-JMZICWNOSA-N |
Final Isomeric SMILES | C[C@H](N1C(=S)S\C(=C/[C]2[CH][CH][CH][CH][CH]2)C1=O)C(=O)Nc3sccn3 |
SMILES | O=C([C@@H](N1C(=S)S/C(=C\[C]2[CH][CH][CH][CH][CH]2)/C1=O)C)N[C]1SC=[CH][N]=1 |
Gibbs energy | -2118.847984 |
Thermal correction to Energy | 0.310541 |
Thermal correction to Enthalpy | 0.311485 |
Thermal correction to Gibbs energy | 0.236957 |