Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | Cc1ccc(cc1)S(=O)(=O)CNC(=O)[C@H](c2ccc(cc2C)C)N(Cc3ccc(o3)C)C(=O)COC |
Molar mass | 512.19811 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.26677 |
Number of basis functions | 608 |
Zero Point Vibrational Energy | 0.59625 |
InChI | InChI=1/C27H34N2O6S/c1-18-6-11-23(12-7-18)36(32,33)17-28-27(31)26(24-13-8-19(2)14-20(24)3)29(25(30)16-34-5)15-22-10-9-21(4)35-22/h6-14,26,32-33H,15-17H2,1-5H3,(H,28,31)/t26-/m0/s1/f/h28H |
Number of occupied orbitals | 136 |
Energy at 0K | -1995.982431 |
Input SMILES | COCC(=O)N([C@@H](c1ccc(cc1C)C)C(=O)NCS(=O)(=O)c1ccc(cc1)C)Cc1ccc(o1)C |
Number of orbitals | 608 |
Number of virtual orbitals | 472 |
Standard InChI | InChI=1S/C27H34N2O6S/c1-18-6-11-23(12-7-18)36(32,33)17-28-27(31)26(24-13-8-19(2)14-20(24)3)29(25(30)16-34-5)15-22-10-9-21(4)35-22/h6-14,26,32-33H,15-17H2,1-5H3,(H,28,31)/t26-/m0/s1 |
Total Energy | -1995.947216 |
Entropy | 3.757169D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1995.946272 |
Standard InChI Key | InChIKey=XLNFAEXXLNRBNT-SANMLTNESA-N |
Final Isomeric SMILES | COCC(=O)N(Cc1oc(C)cc1)[C@H](C(=O)NC[S](O)(O)c2ccc(C)cc2)c3ccc(C)cc3C |
SMILES | COCC(=O)N([C@@H](c1ccc(cc1C)C)C(=O)NCS(c1ccc(cc1)C)(O)O)Cc1ccc(o1)C |
Gibbs energy | -1996.058292 |
Thermal correction to Energy | 0.631465 |
Thermal correction to Enthalpy | 0.632409 |
Thermal correction to Gibbs energy | 0.520389 |