GENERAL INFO

Title: 000026341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -832.874577283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0004 0.8483 -1.0424 2.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3180 -98.8778 -99.6471 -5.4722 2.0398 2.2483

JOB |

Energies

Energy Value Units
SCF Done: -832.874581577 Eh
Zero-point correction 0.230277 Eh
Thermal correction to Energy 0.245628 Eh
Thermal correction to Enthalpy 0.246572 Eh
Thermal correction to Gibbs Free Energy 0.186478 Eh
Sum of electronic and zero-point Energies -832.644304 Eh
Sum of electronic and thermal Energies -832.628954 Eh
Sum of electronic and thermal Enthalpies -832.628010 Eh
Sum of electronic and thermal Free Energies -832.688103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9958 0.5222 1.2471 2.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9516 -97.7600 -101.1485 0.6002 -5.9199 -1.5236

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