Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CC1(Cc2c(sc(c2C(=O)[O-])NC(=O)C(=O)N3CCC(CC3)Cc4ccccc4)CO1)C |
Molar mass | 455.16407 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.54215 |
Number of basis functions | 538 |
Zero Point Vibrational Energy | 0.517532 |
InChI | InChI=1/C24H27N2O5S/c1-24(2)13-17-18(14-31-24)32-21(19(17)23(29)30)25-20(27)22(28)26-10-8-16(9-11-26)12-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,25,27)/f/h25H |
Number of occupied orbitals | 121 |
Energy at 0K | -1804.857483 |
Input SMILES | O=C(C(=O)N1CCC(CC1)Cc1ccccc1)Nc1sc2c(c1C(=O)[O-])CC(OC2)(C)C |
Number of orbitals | 538 |
Number of virtual orbitals | 417 |
Standard InChI | InChI=1S/C24H27N2O5S/c1-24(2)13-17-18(14-31-24)32-21(19(17)23(29)30)25-20(27)22(28)26-10-8-16(9-11-26)12-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,25,27) |
Total Energy | -1804.829861 |
Entropy | 3.050109D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1804.828917 |
Standard InChI Key | InChIKey=VUTYRTWYJZZJOW-UHFFFAOYSA-N |
Final Isomeric SMILES | CC1(C)Cc2c(CO1)sc(NC(=O)C(=O)N3CCC(CC3)C[C]4[CH][CH][CH][CH][CH]4)c2C([O])=O |
SMILES | O=C(C(=O)N1CC[C@H](CC1)C[C]1[CH][CH][CH][CH][CH]1)NC1=[C]([C]2=C(S1)COC(C2)(C)C)[C]([O])=O |
Gibbs energy | -1804.919856 |
Thermal correction to Energy | 0.545154 |
Thermal correction to Enthalpy | 0.546098 |
Thermal correction to Gibbs energy | 0.455159 |