Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | COc1cc(ccc1O)/C=C\2/C(=O)N(C(=S)S2)NC(=O)[C@H]3CC(=O)N(C3)c4ccccc4 |
Molar mass | 469.07661 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 9.22404 |
Number of basis functions | 526 |
Zero Point Vibrational Energy | 0.415441 |
InChI | InChI=1/C22H19N3O5S2/c1-30-17-9-13(7-8-16(17)26)10-18-21(29)25(22(31)32-18)23-20(28)14-11-19(27)24(12-14)15-5-3-2-4-6-15/h2-10,14,26H,11-12H2,1H3,(H,23,28)/b18-10-/t14-/m0/s1/f/h23H |
Number of occupied orbitals | 122 |
Energy at 0K | -2176.430071 |
Input SMILES | COc1cc(ccc1O)/C=C/1\SC(=S)N(C1=O)NC(=O)[C@H]1CC(=O)N(C1)c1ccccc1 |
Number of orbitals | 526 |
Number of virtual orbitals | 404 |
Standard InChI | InChI=1S/C22H19N3O5S2/c1-30-17-9-13(7-8-16(17)26)10-18-21(29)25(22(31)32-18)23-20(28)14-11-19(27)24(12-14)15-5-3-2-4-6-15/h2-10,14,26H,11-12H2,1H3,(H,23,28)/b18-10-/t14-/m0/s1 |
Total Energy | -2176.402821 |
Entropy | 3.123260D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -2176.401876 |
Standard InChI Key | InChIKey=YQPPGPHBOVVLMX-KPYNCUPYSA-N |
Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1O)\C=C2/SC(=S)N(NC(=O)[C@@H]3CN([C]4[CH][CH][CH][CH][CH]4)C(=O)C3)C2=O |
SMILES | CO[C]1[CH][C]([CH][CH][C]1O)/C=C/1\SC(=S)N(C1=O)NC(=O)[C@H]1CC(=O)N(C1)[C]1[CH][CH][CH][CH][CH]1 |
Gibbs energy | -2176.494996 |
Thermal correction to Energy | 0.442691 |
Thermal correction to Enthalpy | 0.443636 |
Thermal correction to Gibbs energy | 0.350516 |