GENERAL INFO

Title: 000142179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -492.763686252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4497 -0.2894 0.0000 0.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2354 -64.5380 -59.3733 -11.5453 0.0000 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -492.763684856 Eh
Zero-point correction 0.138960 Eh
Thermal correction to Energy 0.148587 Eh
Thermal correction to Enthalpy 0.149531 Eh
Thermal correction to Gibbs Free Energy 0.102870 Eh
Sum of electronic and zero-point Energies -492.624725 Eh
Sum of electronic and thermal Energies -492.615098 Eh
Sum of electronic and thermal Enthalpies -492.614154 Eh
Sum of electronic and thermal Free Energies -492.660815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4594 0.2740 0.0000 0.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3556 -65.2888 -59.3733 -10.7336 0.0001 -0.0011

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