GENERAL INFO

Title: 000070493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 4
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: -451.827738025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2999 -0.1554 -0.5003 0.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6750 -53.6985 -63.0593 -2.8484 -3.3218 -1.6096

JOB |

Energies

Energy Value Units
SCF Done: -451.827738364 Eh
Zero-point correction 0.141863 Eh
Thermal correction to Energy 0.150726 Eh
Thermal correction to Enthalpy 0.151670 Eh
Thermal correction to Gibbs Free Energy 0.108231 Eh
Sum of electronic and zero-point Energies -451.685875 Eh
Sum of electronic and thermal Energies -451.677012 Eh
Sum of electronic and thermal Enthalpies -451.676068 Eh
Sum of electronic and thermal Free Energies -451.719507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3110 0.1622 0.4912 0.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6349 -53.7197 -63.1964 2.8669 2.6901 -1.7843

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