GENERAL INFO

Title: 000143200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75794
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: -417.583994850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3412 3.3641 -0.2344 3.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4124 -57.1190 -56.8130 0.6958 -0.3645 0.2750

JOB |

Energies

Energy Value Units
SCF Done: -417.583978197 Eh
Zero-point correction 0.134964 Eh
Thermal correction to Energy 0.143025 Eh
Thermal correction to Enthalpy 0.143969 Eh
Thermal correction to Gibbs Free Energy 0.102357 Eh
Sum of electronic and zero-point Energies -417.449014 Eh
Sum of electronic and thermal Energies -417.440953 Eh
Sum of electronic and thermal Enthalpies -417.440009 Eh
Sum of electronic and thermal Free Energies -417.481621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9484 -3.5029 0.0213 3.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3908 -57.0202 -56.7786 1.4757 -0.0271 0.0052

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