GENERAL INFO

Title: 000282118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N4O4
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: -832.086052120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1031 -103.7739 -93.7911 -22.8302 -0.0016 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -832.086049938 Eh
Zero-point correction 0.231440 Eh
Thermal correction to Energy 0.248984 Eh
Thermal correction to Enthalpy 0.249928 Eh
Thermal correction to Gibbs Free Energy 0.182915 Eh
Sum of electronic and zero-point Energies -831.854610 Eh
Sum of electronic and thermal Energies -831.837066 Eh
Sum of electronic and thermal Enthalpies -831.836122 Eh
Sum of electronic and thermal Free Energies -831.903135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8973 -103.9795 -93.7911 -22.6000 -0.0008 0.0000

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