GENERAL INFO

Title: 000064948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 4 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: -835.016884586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 4.2206 -0.0038 4.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0457 -117.6571 -114.4889 -0.0121 -7.9790 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -835.016873903 Eh
Zero-point correction 0.257280 Eh
Thermal correction to Energy 0.274493 Eh
Thermal correction to Enthalpy 0.275437 Eh
Thermal correction to Gibbs Free Energy 0.210712 Eh
Sum of electronic and zero-point Energies -834.759594 Eh
Sum of electronic and thermal Energies -834.742381 Eh
Sum of electronic and thermal Enthalpies -834.741437 Eh
Sum of electronic and thermal Free Energies -834.806162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -4.2208 -0.0048 4.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6429 -116.9241 -114.8920 -0.0045 5.9897 0.0001

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