Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CCOC(=O)c1c(c(c(s1)N)C#N)COC(=O)c2ccccc2SCC(=O)N3CCCC3 |
Molar mass | 473.10791 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.45045 |
Number of basis functions | 534 |
Zero Point Vibrational Energy | 0.461064 |
InChI | InChI=1/C22H23N3O5S2/c1-2-29-22(28)19-16(15(11-23)20(24)32-19)12-30-21(27)14-7-3-4-8-17(14)31-13-18(26)25-9-5-6-10-25/h3-4,7-8H,2,5-6,9-10,12-13,24H2,1H3 |
Number of occupied orbitals | 124 |
Energy at 0K | -2178.748966 |
Input SMILES | CCOC(=O)c1sc(c(c1COC(=O)c1ccccc1SCC(=O)N1CCCC1)C#N)N |
Number of orbitals | 534 |
Number of virtual orbitals | 410 |
Standard InChI | InChI=1S/C22H23N3O5S2/c1-2-29-22(28)19-16(15(11-23)20(24)32-19)12-30-21(27)14-7-3-4-8-17(14)31-13-18(26)25-9-5-6-10-25/h3-4,7-8H,2,5-6,9-10,12-13,24H2,1H3 |
Total Energy | -2178.718512 |
Entropy | 3.344927D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -2178.717568 |
Standard InChI Key | InChIKey=IYCZABUJPZBVPE-UHFFFAOYSA-N |
Final Isomeric SMILES | CCOC(=O)C1=C(COC(=O)[C]2[CH][CH][CH][CH][C]2SCC(=O)N3CCCC3)[C](C#N)[C](N)S1 |
SMILES | CCOC(=O)C1=[C]([C]([C](S1)N)C#N)COC(=O)[C]1[CH][CH][CH][CH][C]1SCC(=O)N1CCCC1 |
Gibbs energy | -2178.817297 |
Thermal correction to Energy | 0.491518 |
Thermal correction to Enthalpy | 0.492462 |
Thermal correction to Gibbs energy | 0.392733 |