GENERAL INFO

Title: 000253253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N6O2
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: -828.094679883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9730 4.6125 1.4111 13.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0410 -90.4012 -92.7328 -15.4114 17.3352 -0.2319

JOB |

Energies

Energy Value Units
SCF Done: -828.094695095 Eh
Zero-point correction 0.223488 Eh
Thermal correction to Energy 0.239126 Eh
Thermal correction to Enthalpy 0.240070 Eh
Thermal correction to Gibbs Free Energy 0.179459 Eh
Sum of electronic and zero-point Energies -827.871207 Eh
Sum of electronic and thermal Energies -827.855569 Eh
Sum of electronic and thermal Enthalpies -827.854625 Eh
Sum of electronic and thermal Free Energies -827.915236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1744 4.2261 -0.3724 13.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5269 -88.7306 -94.7214 12.1674 20.5154 0.2444

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