GENERAL INFO

Title: 000248642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O2
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: -718.684013053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1256 0.9904 0.8535 1.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3065 -86.0593 -87.0289 -6.7420 -0.4223 -2.4879

JOB |

Energies

Energy Value Units
SCF Done: -718.684010243 Eh
Zero-point correction 0.210646 Eh
Thermal correction to Energy 0.225030 Eh
Thermal correction to Enthalpy 0.225974 Eh
Thermal correction to Gibbs Free Energy 0.168501 Eh
Sum of electronic and zero-point Energies -718.473364 Eh
Sum of electronic and thermal Energies -718.458980 Eh
Sum of electronic and thermal Enthalpies -718.458036 Eh
Sum of electronic and thermal Free Energies -718.515509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1310 0.5401 -1.1901 1.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0181 -84.6173 -88.9078 5.5366 -3.5175 1.3159

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