GENERAL INFO

Title: 000081125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 N 2
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: -149.760244847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3125 1.7550 0.4919 2.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.4465 -17.9971 -20.8732 0.2023 -1.0030 0.6941

JOB |

Energies

Energy Value Units
SCF Done: -149.760248213 Eh
Zero-point correction 0.055653 Eh
Thermal correction to Energy 0.059517 Eh
Thermal correction to Enthalpy 0.060461 Eh
Thermal correction to Gibbs Free Energy 0.031131 Eh
Sum of electronic and zero-point Energies -149.704595 Eh
Sum of electronic and thermal Energies -149.700731 Eh
Sum of electronic and thermal Enthalpies -149.699787 Eh
Sum of electronic and thermal Free Energies -149.729117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2810 1.8444 0.0390 2.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.3921 -18.1016 -21.1622 0.0439 -0.0387 0.0113

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