GENERAL INFO

Title: 000138580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -676.123830586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -5.3980 4.7646 7.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5011 -69.5097 -70.0246 0.0071 -0.0027 2.6033

JOB |

Energies

Energy Value Units
SCF Done: -676.123877866 Eh
Zero-point correction 0.146036 Eh
Thermal correction to Energy 0.156903 Eh
Thermal correction to Enthalpy 0.157847 Eh
Thermal correction to Gibbs Free Energy 0.107287 Eh
Sum of electronic and zero-point Energies -675.977842 Eh
Sum of electronic and thermal Energies -675.966975 Eh
Sum of electronic and thermal Enthalpies -675.966031 Eh
Sum of electronic and thermal Free Energies -676.016591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 6.4460 3.2075 7.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4998 -70.3356 -67.5736 -0.0004 0.0040 -1.1362

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