GENERAL INFO

Title: 000066685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 4 O 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -908.281996212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.6041 0.0002 0.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
22.2657 -59.1235 -102.1477 0.0002 -12.6119 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -908.281975181 Eh
Zero-point correction 0.237163 Eh
Thermal correction to Energy 0.255673 Eh
Thermal correction to Enthalpy 0.256617 Eh
Thermal correction to Gibbs Free Energy 0.189888 Eh
Sum of electronic and zero-point Energies -908.044812 Eh
Sum of electronic and thermal Energies -908.026302 Eh
Sum of electronic and thermal Enthalpies -908.025358 Eh
Sum of electronic and thermal Free Energies -908.092087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1027 0.0001 0.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
23.4937 -59.1611 -103.3751 0.0000 -2.1824 0.0003

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