GENERAL INFO

Title: 000032838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 6 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -205.504026903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0004 -0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.0295 -9.0270 -26.8229 0.0005 -0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -205.504032609 Eh
Zero-point correction 0.088132 Eh
Thermal correction to Energy 0.092554 Eh
Thermal correction to Enthalpy 0.093499 Eh
Thermal correction to Gibbs Free Energy 0.061775 Eh
Sum of electronic and zero-point Energies -205.415901 Eh
Sum of electronic and thermal Energies -205.411478 Eh
Sum of electronic and thermal Enthalpies -205.410534 Eh
Sum of electronic and thermal Free Energies -205.442258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0003 0.0001 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.0268 -9.0298 -26.8230 -0.0005 0.0002 0.0004

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