GENERAL INFO

Title: 000076153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 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: -417.601109368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3441 -1.8367 -0.0004 1.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7513 -54.4227 -53.7256 -2.2572 -0.0005 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -417.601108972 Eh
Zero-point correction 0.133003 Eh
Thermal correction to Energy 0.140994 Eh
Thermal correction to Enthalpy 0.141938 Eh
Thermal correction to Gibbs Free Energy 0.100204 Eh
Sum of electronic and zero-point Energies -417.468106 Eh
Sum of electronic and thermal Energies -417.460115 Eh
Sum of electronic and thermal Enthalpies -417.459171 Eh
Sum of electronic and thermal Free Energies -417.500905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3410 -1.8373 0.0004 1.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7712 -54.6049 -53.7256 2.3312 -0.0006 -0.0002

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