GENERAL INFO

Title: 000150631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 4 O 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1310.92825562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2533 -10.3789 -3.3595 10.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8831 -97.7620 -120.0587 3.9373 -1.3225 -5.3179

JOB |

Energies

Energy Value Units
SCF Done: -1310.92815623 Eh
Zero-point correction 0.317668 Eh
Thermal correction to Energy 0.339090 Eh
Thermal correction to Enthalpy 0.340034 Eh
Thermal correction to Gibbs Free Energy 0.265048 Eh
Sum of electronic and zero-point Energies -1310.610488 Eh
Sum of electronic and thermal Energies -1310.589066 Eh
Sum of electronic and thermal Enthalpies -1310.588122 Eh
Sum of electronic and thermal Free Energies -1310.663108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1093 -10.1935 2.4864 10.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9900 -101.8245 -118.7623 -1.8768 1.0791 6.8040

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