GENERAL INFO

Title: 000224979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10N4O2
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: -527.152168381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.2951 0.0000 3.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2047 -51.1283 -61.0202 0.0001 4.6917 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -527.152164507 Eh
Zero-point correction 0.158161 Eh
Thermal correction to Energy 0.170158 Eh
Thermal correction to Enthalpy 0.171102 Eh
Thermal correction to Gibbs Free Energy 0.119378 Eh
Sum of electronic and zero-point Energies -526.994004 Eh
Sum of electronic and thermal Energies -526.982006 Eh
Sum of electronic and thermal Enthalpies -526.981062 Eh
Sum of electronic and thermal Free Energies -527.032786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.2952 0.0000 3.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3525 -51.5136 -60.8722 0.0000 4.7800 0.0000

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