GENERAL INFO

Title: 000139576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 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: -208.607300202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4861 -0.0004 0.0003 5.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3443 -28.5091 -28.5091 0.0044 -0.0018 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -208.607300843 Eh
Zero-point correction 0.054165 Eh
Thermal correction to Energy 0.059681 Eh
Thermal correction to Enthalpy 0.060625 Eh
Thermal correction to Gibbs Free Energy 0.026489 Eh
Sum of electronic and zero-point Energies -208.553136 Eh
Sum of electronic and thermal Energies -208.547620 Eh
Sum of electronic and thermal Enthalpies -208.546675 Eh
Sum of electronic and thermal Free Energies -208.580812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4782 -0.0159 0.2947 5.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3463 -28.5091 -28.5168 0.0065 -0.1480 0.0003

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