GENERAL INFO

Title: 000267939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164790
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: -832.070617194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0022 0.0004 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6850 -94.0500 -99.0805 0.0851 -30.7485 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -832.070636720 Eh
Zero-point correction 0.229962 Eh
Thermal correction to Energy 0.249414 Eh
Thermal correction to Enthalpy 0.250358 Eh
Thermal correction to Gibbs Free Energy 0.178892 Eh
Sum of electronic and zero-point Energies -831.840675 Eh
Sum of electronic and thermal Energies -831.821223 Eh
Sum of electronic and thermal Enthalpies -831.820279 Eh
Sum of electronic and thermal Free Energies -831.891744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0004 0.0022 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3264 -96.4394 -94.0507 -32.6948 0.0048 -0.0040

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