Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CCC[C@]1(CC[NH2+]C1)C(=O)N[C@@]2(CCS(=O)(=O)C2)C |
Molar mass | 289.15859 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 15.24315 |
Number of basis functions | 339 |
Zero Point Vibrational Energy | 0.41896 |
InChI | InChI=1/C13H25N2O3S/c1-3-4-13(5-7-14-9-13)11(16)15-12(2)6-8-19(17,18)10-12/h3-10,14H2,1-2H3,(H,15,16)/t12-,13-/m1/s1/f/h15H |
Number of occupied orbitals | 78 |
Energy at 0K | -1237.185318 |
Input SMILES | CCC[C@]1(CC[NH2+]C1)C(=O)N[C@]1(C)CCS(=O)(=O)C1 |
Number of orbitals | 339 |
Number of virtual orbitals | 261 |
Standard InChI | InChI=1S/C13H25N2O3S/c1-3-4-13(5-7-14-9-13)11(16)15-12(2)6-8-19(17,18)10-12/h3-10,14H2,1-2H3,(H,15,16)/t12-,13-/m1/s1 |
Total Energy | -1237.166909 |
Entropy | 2.192588D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1237.165965 |
Standard InChI Key | InChIKey=XIVQUHIKZVEWFM-CHWSQXEVSA-N |
Final Isomeric SMILES | CCC[C@]1(CC[NH2]C1)C(=O)N[C@]2(C)CC[S]([O])(=O)C2 |
SMILES | CCC[C@]1(CC[NH2]C1)C(=O)N[C@]1(C)CC[S@](=O)([O])C1 |
Gibbs energy | -1237.231337 |
Thermal correction to Energy | 0.437369 |
Thermal correction to Enthalpy | 0.438313 |
Thermal correction to Gibbs energy | 0.372941 |