GENERAL INFO

Title: 000053159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 4 O 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: -835.016471323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0796 -3.4391 -0.0014 3.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4881 -99.2568 -117.5225 -12.4310 0.0444 -0.1857

JOB |

Energies

Energy Value Units
SCF Done: -835.016474836 Eh
Zero-point correction 0.257215 Eh
Thermal correction to Energy 0.274169 Eh
Thermal correction to Enthalpy 0.275114 Eh
Thermal correction to Gibbs Free Energy 0.210312 Eh
Sum of electronic and zero-point Energies -834.759260 Eh
Sum of electronic and thermal Energies -834.742305 Eh
Sum of electronic and thermal Enthalpies -834.741361 Eh
Sum of electronic and thermal Free Energies -834.806163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1107 3.4381 -0.0261 3.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7164 -99.2714 -117.5221 -12.5400 -0.0232 -0.0639

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