GENERAL INFO

Title: 000143315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -644.990570392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0231 -0.0515 -0.0002 1.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0865 -78.7867 -81.0953 -4.1082 0.0012 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -644.990572399 Eh
Zero-point correction 0.161117 Eh
Thermal correction to Energy 0.172465 Eh
Thermal correction to Enthalpy 0.173409 Eh
Thermal correction to Gibbs Free Energy 0.123821 Eh
Sum of electronic and zero-point Energies -644.829455 Eh
Sum of electronic and thermal Energies -644.818108 Eh
Sum of electronic and thermal Enthalpies -644.817163 Eh
Sum of electronic and thermal Free Energies -644.866751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0236 0.0391 -0.0002 1.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0326 -78.8768 -81.0953 -4.0227 -0.0011 0.0002

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