GENERAL INFO

Title: 000208897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 4 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: -830.522807360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5260 5.1299 -0.1166 6.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2383 -97.0556 -98.3793 7.2547 8.3265 -5.4901

JOB |

Energies

Energy Value Units
SCF Done: -830.522781429 Eh
Zero-point correction 0.191489 Eh
Thermal correction to Energy 0.207081 Eh
Thermal correction to Enthalpy 0.208026 Eh
Thermal correction to Gibbs Free Energy 0.148727 Eh
Sum of electronic and zero-point Energies -830.331293 Eh
Sum of electronic and thermal Energies -830.315700 Eh
Sum of electronic and thermal Enthalpies -830.314756 Eh
Sum of electronic and thermal Free Energies -830.374055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3411 5.2213 -0.5852 6.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0151 -98.6451 -97.6461 7.6322 7.0326 -5.9227

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