GENERAL INFO

Title: 000020124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15063
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: -676.128287521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0022 -0.0016 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6728 -67.5135 -65.9711 0.0002 4.9679 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -676.128243134 Eh
Zero-point correction 0.146275 Eh
Thermal correction to Energy 0.157247 Eh
Thermal correction to Enthalpy 0.158192 Eh
Thermal correction to Gibbs Free Energy 0.108147 Eh
Sum of electronic and zero-point Energies -675.981969 Eh
Sum of electronic and thermal Energies -675.970996 Eh
Sum of electronic and thermal Enthalpies -675.970052 Eh
Sum of electronic and thermal Free Energies -676.020096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0021 0.0016 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0194 -67.5141 -65.6247 0.0000 3.0131 -0.0001

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