GENERAL INFO

Title: 000010462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 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: -598.817971672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0290 0.0091 3.1851 3.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5378 -58.5243 -55.5459 -4.0346 0.0746 -0.0132

JOB |

Energies

Energy Value Units
SCF Done: -598.817972197 Eh
Zero-point correction 0.110327 Eh
Thermal correction to Energy 0.119251 Eh
Thermal correction to Enthalpy 0.120195 Eh
Thermal correction to Gibbs Free Energy 0.074644 Eh
Sum of electronic and zero-point Energies -598.707645 Eh
Sum of electronic and thermal Energies -598.698721 Eh
Sum of electronic and thermal Enthalpies -598.697777 Eh
Sum of electronic and thermal Free Energies -598.743328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0291 -0.0167 3.1851 3.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4193 -58.6427 -55.1328 -4.6084 -0.0913 0.0030

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