GENERAL INFO

Title: 000077341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 2 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: -605.658872528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0640 0.7405 -0.0006 3.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9583 -71.8632 -75.9212 12.8211 -0.0011 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -605.658874391 Eh
Zero-point correction 0.134052 Eh
Thermal correction to Energy 0.142696 Eh
Thermal correction to Enthalpy 0.143640 Eh
Thermal correction to Gibbs Free Energy 0.099947 Eh
Sum of electronic and zero-point Energies -605.524822 Eh
Sum of electronic and thermal Energies -605.516179 Eh
Sum of electronic and thermal Enthalpies -605.515235 Eh
Sum of electronic and thermal Free Energies -605.558927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0662 0.7311 0.0006 3.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5528 -71.7276 -75.9213 -12.6273 -0.0009 -0.0018

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