GENERAL INFO

Title: 000137144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 O 2
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: -623.048978182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -4.9561 -0.0021 4.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7445 -64.2487 -78.5691 0.0010 0.0080 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -623.048978183 Eh
Zero-point correction 0.146969 Eh
Thermal correction to Energy 0.157671 Eh
Thermal correction to Enthalpy 0.158615 Eh
Thermal correction to Gibbs Free Energy 0.111392 Eh
Sum of electronic and zero-point Energies -622.902009 Eh
Sum of electronic and thermal Energies -622.891307 Eh
Sum of electronic and thermal Enthalpies -622.890363 Eh
Sum of electronic and thermal Free Energies -622.937586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.9561 0.0021 4.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7445 -64.2839 -78.5691 0.0001 0.0080 0.0001

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