GENERAL INFO

Title: 000160470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 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: -300.096968318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0689 0.9265 0.0005 0.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0274 -33.3652 -27.9662 1.5772 -0.0176 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -300.096966214 Eh
Zero-point correction 0.066074 Eh
Thermal correction to Energy 0.071643 Eh
Thermal correction to Enthalpy 0.072587 Eh
Thermal correction to Gibbs Free Energy 0.037675 Eh
Sum of electronic and zero-point Energies -300.030892 Eh
Sum of electronic and thermal Energies -300.025323 Eh
Sum of electronic and thermal Enthalpies -300.024379 Eh
Sum of electronic and thermal Free Energies -300.059291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1516 -0.9165 -0.0001 0.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4214 -33.2775 -27.9661 -2.5208 0.0184 0.0042

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