GENERAL INFO

Title: 000227367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O
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: -720.857062817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1812 -5.3151 -0.0052 13.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8000 -90.5900 -93.6270 -11.6478 -0.0119 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -720.857062527 Eh
Zero-point correction 0.243508 Eh
Thermal correction to Energy 0.256949 Eh
Thermal correction to Enthalpy 0.257893 Eh
Thermal correction to Gibbs Free Energy 0.200561 Eh
Sum of electronic and zero-point Energies -720.613554 Eh
Sum of electronic and thermal Energies -720.600114 Eh
Sum of electronic and thermal Enthalpies -720.599169 Eh
Sum of electronic and thermal Free Energies -720.656502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1640 5.3545 -0.0115 13.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6087 -90.9580 -93.6271 -12.9548 0.0289 -0.0042

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