GENERAL INFO

Title: 000108850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 1 N 1
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: -245.393597447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6723 -0.0013 0.0054 4.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4005 -33.6534 -33.6534 -0.0007 -0.0422 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -245.393597448 Eh
Zero-point correction 0.035775 Eh
Thermal correction to Energy 0.041527 Eh
Thermal correction to Enthalpy 0.042472 Eh
Thermal correction to Gibbs Free Energy 0.011379 Eh
Sum of electronic and zero-point Energies -245.357823 Eh
Sum of electronic and thermal Energies -245.352070 Eh
Sum of electronic and thermal Enthalpies -245.351126 Eh
Sum of electronic and thermal Free Energies -245.382218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6723 -0.0040 0.0013 4.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5811 -33.6534 -33.6534 -0.0431 -0.0022 0.0000

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