GENERAL INFO

Title: 000110064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 O 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: -547.796725853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3813 2.3679 -0.0004 4.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4451 -61.0551 -73.2597 11.9307 0.0002 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -547.796727171 Eh
Zero-point correction 0.140250 Eh
Thermal correction to Energy 0.148748 Eh
Thermal correction to Enthalpy 0.149692 Eh
Thermal correction to Gibbs Free Energy 0.106418 Eh
Sum of electronic and zero-point Energies -547.656477 Eh
Sum of electronic and thermal Energies -547.647979 Eh
Sum of electronic and thermal Enthalpies -547.647035 Eh
Sum of electronic and thermal Free Energies -547.690309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4126 2.3225 0.0004 4.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5297 -61.4435 -73.2596 -11.9046 0.0000 -0.0010

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