GENERAL INFO

Title: 000010638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7478
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: -623.004945354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4724 -1.6406 0.0006 2.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8837 -77.0810 -78.5086 16.9177 0.0035 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -623.004977544 Eh
Zero-point correction 0.146669 Eh
Thermal correction to Energy 0.157126 Eh
Thermal correction to Enthalpy 0.158070 Eh
Thermal correction to Gibbs Free Energy 0.111010 Eh
Sum of electronic and zero-point Energies -622.858308 Eh
Sum of electronic and thermal Energies -622.847852 Eh
Sum of electronic and thermal Enthalpies -622.846907 Eh
Sum of electronic and thermal Free Energies -622.893968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5895 -1.5277 0.0011 2.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4784 -74.6736 -78.5099 18.1701 0.0019 -0.0011

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