GENERAL INFO

Title: 000296575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: CH4N4O2
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: -409.351225845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7298 -3.3741 -0.1399 5.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3344 -42.4269 -41.7489 0.9779 -0.2121 -0.4370

JOB |

Energies

Energy Value Units
SCF Done: -409.351219994 Eh
Zero-point correction 0.071610 Eh
Thermal correction to Energy 0.078907 Eh
Thermal correction to Enthalpy 0.079851 Eh
Thermal correction to Gibbs Free Energy 0.039346 Eh
Sum of electronic and zero-point Energies -409.279610 Eh
Sum of electronic and thermal Energies -409.272313 Eh
Sum of electronic and thermal Enthalpies -409.271369 Eh
Sum of electronic and thermal Free Energies -409.311874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4680 3.7164 -0.0181 5.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2038 -43.5581 -41.7762 -1.2812 -0.0632 -0.0129

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