GENERAL INFO

Title: 000124088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 6 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: -903.223926060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9755 -0.4098 -0.3852 1.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4553 -90.4227 -103.5661 -3.8191 4.7163 -6.1668

JOB |

Energies

Energy Value Units
SCF Done: -903.223923077 Eh
Zero-point correction 0.227835 Eh
Thermal correction to Energy 0.244060 Eh
Thermal correction to Enthalpy 0.245004 Eh
Thermal correction to Gibbs Free Energy 0.183181 Eh
Sum of electronic and zero-point Energies -902.996088 Eh
Sum of electronic and thermal Energies -902.979863 Eh
Sum of electronic and thermal Enthalpies -902.978919 Eh
Sum of electronic and thermal Free Energies -903.040742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9762 -0.4117 -0.3812 1.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1193 -90.7259 -103.3648 -3.8108 4.7445 -6.3859

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