Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | C[C@@H]1C[C@H](C[NH+](C1)CCC(=O)O[C@@H]2CC[C@]3([C@@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)C[C@H]([C@@H]5C(=O)C)C)C)C)C |
Molar mass | 498.39472 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 11.82135 |
Number of basis functions | 644 |
Zero Point Vibrational Energy | 0.862948 |
InChI | InChI=1/C32H52NO3/c1-20-15-21(2)19-33(18-20)14-11-29(35)36-25-9-12-31(5)24(17-25)7-8-26-27(31)10-13-32(6)28(26)16-22(3)30(32)23(4)34/h7,20-22,25-28,30,33H,8-19H2,1-6H3/t20-,21-,22-,25-,26-,27-,28+,30-,31-,32+/m1/s1 |
Number of occupied orbitals | 137 |
Energy at 0K | -1520.067296 |
Input SMILES | C[C@H]1C[NH+](CCC(=O)O[C@@H]2CC[C@@]3(C(=CC[C@@H]4[C@H]3CC[C@]3([C@H]4C[C@H]([C@@H]3C(=O)C)C)C)C2)C)C[C@@H](C1)C |
Number of orbitals | 644 |
Number of virtual orbitals | 507 |
Standard InChI | InChI=1S/C32H52NO3/c1-20-15-21(2)19-33(18-20)14-11-29(35)36-25-9-12-31(5)24(17-25)7-8-26-27(31)10-13-32(6)28(26)16-22(3)30(32)23(4)34/h7,20-22,25-28,30,33H,8-19H2,1-6H3/t20-,21-,22-,25-,26-,27-,28+,30-,31-,32+/m1/s1 |
Total Energy | -1520.033025 |
Entropy | 3.468053D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1520.032081 |
Standard InChI Key | InChIKey=GPAZYBKRKCWWRA-XRNXMJIBSA-N |
Final Isomeric SMILES | C[C@@H]1C[C@@H](C)C[NH](CCC(=O)O[C@@H]2CC[C@@]3(C)[C@@H]4CC[C@@]5(C)[C@@H](C[C@@H](C)[C@@H]5C(C)=O)[C@@H]4CC=C3C2)C1 |
SMILES | C[C@H]1C[NH](CCC(=O)O[C@@H]2CC[C@@]3(C(=CC[C@@H]4[C@H]3CC[C@]3([C@H]4C[C@H]([C@@H]3C(=O)C)C)C)C2)C)C[C@@H](C1)C |
Gibbs energy | -1520.135481 |
Thermal correction to Energy | 0.897218 |
Thermal correction to Enthalpy | 0.898162 |
Thermal correction to Gibbs energy | 0.794762 |