Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | C[NH+](C)CC1CC[NH+](CC1)[C@H]2CCCCC[C@@H]2C[NH3+] |
Molar mass | 270.29092 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 15.27009 |
Number of basis functions | 357 |
Zero Point Vibrational Energy | 0.571323 |
InChI | InChI=1/C16H36N3/c1-18(2)13-14-8-10-19(11-9-14)16-7-5-3-4-6-15(16)12-17/h14-16,18-19H,3-13H2,1-2,17H3/t15-,16+/m1/s1 |
Number of occupied orbitals | 75 |
Energy at 0K | -788.724554 |
Input SMILES | [NH3+]C[C@H]1CCCCC[C@@H]1[NH+]1CCC(CC1)C[NH+](C)C |
Number of orbitals | 357 |
Number of virtual orbitals | 282 |
Standard InChI | InChI=1S/C16H36N3/c1-18(2)13-14-8-10-19(11-9-14)16-7-5-3-4-6-15(16)12-17/h14-16,18-19H,3-13H2,1-2,17H3/t15-,16+/m1/s1 |
Total Energy | -788.704849 |
Entropy | 2.317726D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -788.703905 |
Standard InChI Key | InChIKey=ACHJPGPPUVBPHT-CVEARBPZSA-N |
Final Isomeric SMILES | C[NH](C)C[C@@H]1CC[NH](CC1)[C@H]2CCCCC[C@@H]2C[NH3] |
SMILES | [NH3]C[C@H]1CCCCC[C@@H]1[N@@H]1CC[C@H](CC1)C[NH](C)C |
Gibbs energy | -788.773008 |
Thermal correction to Energy | 0.591028 |
Thermal correction to Enthalpy | 0.591972 |
Thermal correction to Gibbs energy | 0.522869 |