GENERAL INFO

Title: 000229800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N4
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: -375.690175819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3572 -6.4664 0.0010 6.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8111 -52.8507 -45.9670 3.3980 0.0119 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -375.690176134 Eh
Zero-point correction 0.127351 Eh
Thermal correction to Energy 0.136090 Eh
Thermal correction to Enthalpy 0.137034 Eh
Thermal correction to Gibbs Free Energy 0.093940 Eh
Sum of electronic and zero-point Energies -375.562825 Eh
Sum of electronic and thermal Energies -375.554087 Eh
Sum of electronic and thermal Enthalpies -375.553142 Eh
Sum of electronic and thermal Free Energies -375.596236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3743 6.4628 0.0010 6.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8603 -54.3814 -45.9670 3.0504 -0.0118 0.0011

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