GENERAL INFO

Title: 000210053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 4 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1313.91354485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0935 -0.1826 0.0936 2.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8949 -134.4838 -149.2151 4.5533 6.6101 4.1936

JOB |

Energies

Energy Value Units
SCF Done: -1313.91359117 Eh
Zero-point correction 0.364219 Eh
Thermal correction to Energy 0.384229 Eh
Thermal correction to Enthalpy 0.385173 Eh
Thermal correction to Gibbs Free Energy 0.314991 Eh
Sum of electronic and zero-point Energies -1313.549372 Eh
Sum of electronic and thermal Energies -1313.529362 Eh
Sum of electronic and thermal Enthalpies -1313.528418 Eh
Sum of electronic and thermal Free Energies -1313.598600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0684 -0.3676 0.1109 2.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0751 -149.1774 -136.0235 0.8369 4.3184 5.4007

Report data Creative Commons License
This HTML file Creative Commons License