GENERAL INFO

Title: 000075586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -985.209358705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4230 0.0344 -0.3174 12.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1172 -112.0666 -116.5560 0.6782 -2.0710 -11.0332

JOB |

Energies

Energy Value Units
SCF Done: -985.209370175 Eh
Zero-point correction 0.263724 Eh
Thermal correction to Energy 0.283259 Eh
Thermal correction to Enthalpy 0.284203 Eh
Thermal correction to Gibbs Free Energy 0.214087 Eh
Sum of electronic and zero-point Energies -984.945646 Eh
Sum of electronic and thermal Energies -984.926111 Eh
Sum of electronic and thermal Enthalpies -984.925167 Eh
Sum of electronic and thermal Free Energies -984.995283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4105 0.6399 -0.0057 12.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7986 -103.0776 -125.6169 0.4098 0.1519 -0.0938

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