GENERAL INFO

Title: 000024530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 N 3
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: -164.577056968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3169 -1.3069 1.4500 2.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.1437 -16.2784 -16.0678 2.0546 -2.2797 -1.0114

JOB |

Energies

Energy Value Units
SCF Done: -164.577057551 Eh
Zero-point correction 0.019904 Eh
Thermal correction to Energy 0.023221 Eh
Thermal correction to Enthalpy 0.024165 Eh
Thermal correction to Gibbs Free Energy -0.003193 Eh
Sum of electronic and zero-point Energies -164.557154 Eh
Sum of electronic and thermal Energies -164.553837 Eh
Sum of electronic and thermal Enthalpies -164.552892 Eh
Sum of electronic and thermal Free Energies -164.580250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5057 1.8103 0.0000 2.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.6478 -15.9609 -17.1900 -3.2475 0.0000 0.0000

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