GENERAL INFO

Title: 000147282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 8
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: -867.282341537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0077 0.0154 1.8220 1.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5403 -82.4579 -77.1870 0.1921 -0.0360 0.0294

JOB |

Energies

Energy Value Units
SCF Done: -867.282336084 Eh
Zero-point correction 0.147640 Eh
Thermal correction to Energy 0.162814 Eh
Thermal correction to Enthalpy 0.163758 Eh
Thermal correction to Gibbs Free Energy 0.102485 Eh
Sum of electronic and zero-point Energies -867.134696 Eh
Sum of electronic and thermal Energies -867.119523 Eh
Sum of electronic and thermal Enthalpies -867.118578 Eh
Sum of electronic and thermal Free Energies -867.179851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0003 1.8221 1.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5260 -82.4719 -77.0368 0.6544 -0.0101 0.0006

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