GENERAL INFO

Title: 000191840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -905.873862301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3958 -0.3633 0.0773 3.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2398 -103.7479 -100.3532 -1.6370 1.1623 -0.0790

JOB |

Energies

Energy Value Units
SCF Done: -905.873862656 Eh
Zero-point correction 0.201151 Eh
Thermal correction to Energy 0.218357 Eh
Thermal correction to Enthalpy 0.219301 Eh
Thermal correction to Gibbs Free Energy 0.155860 Eh
Sum of electronic and zero-point Energies -905.672712 Eh
Sum of electronic and thermal Energies -905.655506 Eh
Sum of electronic and thermal Enthalpies -905.654561 Eh
Sum of electronic and thermal Free Energies -905.718002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4003 0.3287 0.0001 3.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3841 -103.7094 -100.3150 -1.1878 0.0047 0.0027

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