GENERAL INFO

Title: 000282119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N6O2
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: -713.863695810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8889 -80.8538 -85.3083 -44.1283 -4.5904 0.2296

JOB |

Energies

Energy Value Units
SCF Done: -713.863708580 Eh
Zero-point correction 0.200503 Eh
Thermal correction to Energy 0.216908 Eh
Thermal correction to Enthalpy 0.217852 Eh
Thermal correction to Gibbs Free Energy 0.154391 Eh
Sum of electronic and zero-point Energies -713.663205 Eh
Sum of electronic and thermal Energies -713.646801 Eh
Sum of electronic and thermal Enthalpies -713.645857 Eh
Sum of electronic and thermal Free Energies -713.709317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2063 -82.5368 -85.3072 43.8013 -0.0527 0.0154

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