GENERAL INFO

Title: 000014068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 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: -261.463125999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0052 0.0012 0.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7280 -31.8489 -31.8489 0.0022 -0.0047 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -261.463127332 Eh
Zero-point correction 0.025232 Eh
Thermal correction to Energy 0.030686 Eh
Thermal correction to Enthalpy 0.031630 Eh
Thermal correction to Gibbs Free Energy 0.001626 Eh
Sum of electronic and zero-point Energies -261.437896 Eh
Sum of electronic and thermal Energies -261.432441 Eh
Sum of electronic and thermal Enthalpies -261.431497 Eh
Sum of electronic and thermal Free Energies -261.461502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0052 -0.0011 0.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8879 -32.6458 -49.8923 0.1763 -0.8388 3.7919

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