GENERAL INFO

Title: 000117676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 3 O 3
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: -700.418451002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4396 6.1810 1.1043 8.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0367 -86.2403 -82.6431 -9.5912 -2.2526 -3.3663

JOB |

Energies

Energy Value Units
SCF Done: -700.418456509 Eh
Zero-point correction 0.192771 Eh
Thermal correction to Energy 0.205956 Eh
Thermal correction to Enthalpy 0.206900 Eh
Thermal correction to Gibbs Free Energy 0.152083 Eh
Sum of electronic and zero-point Energies -700.225685 Eh
Sum of electronic and thermal Energies -700.212500 Eh
Sum of electronic and thermal Enthalpies -700.211556 Eh
Sum of electronic and thermal Free Energies -700.266373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3750 6.2682 0.9806 8.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8036 -85.1395 -82.7460 -8.9834 -2.6528 -3.3697

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