GENERAL INFO

Title: 000015423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 5 O 1
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: -735.734448946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5732 -2.9381 -0.0012 2.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0076 -87.0862 -88.9697 2.9075 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -735.734448109 Eh
Zero-point correction 0.206679 Eh
Thermal correction to Energy 0.219437 Eh
Thermal correction to Enthalpy 0.220381 Eh
Thermal correction to Gibbs Free Energy 0.166957 Eh
Sum of electronic and zero-point Energies -735.527769 Eh
Sum of electronic and thermal Energies -735.515012 Eh
Sum of electronic and thermal Enthalpies -735.514067 Eh
Sum of electronic and thermal Free Energies -735.567491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5675 2.9392 -0.0003 2.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0357 -87.5480 -88.9697 3.0113 -0.0004 0.0000

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