GENERAL INFO

Title: 000073824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -453.545215116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4810 1.8283 -0.0001 1.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2339 -54.3951 -53.0230 -11.7389 -0.0129 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -453.545219410 Eh
Zero-point correction 0.110831 Eh
Thermal correction to Energy 0.119164 Eh
Thermal correction to Enthalpy 0.120108 Eh
Thermal correction to Gibbs Free Energy 0.077153 Eh
Sum of electronic and zero-point Energies -453.434388 Eh
Sum of electronic and thermal Energies -453.426055 Eh
Sum of electronic and thermal Enthalpies -453.425111 Eh
Sum of electronic and thermal Free Energies -453.468067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5782 -1.7999 0.0000 1.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9925 -55.7563 -53.0232 11.1817 0.0153 0.0027

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