GENERAL INFO

Title: 000188278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -830.912325347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1084 0.1515 0.3010 5.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0155 -107.4233 -87.7647 -0.3900 -14.9818 0.9329

JOB |

Energies

Energy Value Units
SCF Done: -830.912371004 Eh
Zero-point correction 0.211228 Eh
Thermal correction to Energy 0.228344 Eh
Thermal correction to Enthalpy 0.229288 Eh
Thermal correction to Gibbs Free Energy 0.163477 Eh
Sum of electronic and zero-point Energies -830.701143 Eh
Sum of electronic and thermal Energies -830.684027 Eh
Sum of electronic and thermal Enthalpies -830.683083 Eh
Sum of electronic and thermal Free Energies -830.748894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1012 0.1180 -0.4104 5.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6985 -107.0706 -87.3188 -2.5732 15.2931 -2.6993

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