GENERAL INFO

Title: 000099567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -677.477955320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0737 -3.3577 -0.1450 3.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2917 -67.0745 -77.9488 0.1026 0.0722 0.1535

JOB |

Energies

Energy Value Units
SCF Done: -677.477975282 Eh
Zero-point correction 0.167560 Eh
Thermal correction to Energy 0.180646 Eh
Thermal correction to Enthalpy 0.181590 Eh
Thermal correction to Gibbs Free Energy 0.127570 Eh
Sum of electronic and zero-point Energies -677.310415 Eh
Sum of electronic and thermal Energies -677.297329 Eh
Sum of electronic and thermal Enthalpies -677.296385 Eh
Sum of electronic and thermal Free Energies -677.350405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0281 -0.0124 -3.3616 3.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3816 -77.8479 -68.7207 1.1292 -0.0194 0.0439

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