GENERAL INFO

Title: 000150626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 4 O 4
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: -828.505234708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7328 1.9764 1.8619 4.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8475 -111.8962 -91.2225 1.3119 -0.0953 1.8871

JOB |

Energies

Energy Value Units
SCF Done: -828.505250319 Eh
Zero-point correction 0.168249 Eh
Thermal correction to Energy 0.182313 Eh
Thermal correction to Enthalpy 0.183257 Eh
Thermal correction to Gibbs Free Energy 0.125996 Eh
Sum of electronic and zero-point Energies -828.337002 Eh
Sum of electronic and thermal Energies -828.322937 Eh
Sum of electronic and thermal Enthalpies -828.321993 Eh
Sum of electronic and thermal Free Energies -828.379255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9412 -1.4167 1.9410 4.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9285 -112.2951 -90.8996 -2.1300 -0.0114 -0.0536

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