GENERAL INFO

Title: 000170234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -796.978568505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.3795 -1.6834 1.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1224 -96.1532 -104.9004 0.0138 -0.0040 14.8852

JOB |

Energies

Energy Value Units
SCF Done: -796.978581683 Eh
Zero-point correction 0.253775 Eh
Thermal correction to Energy 0.268999 Eh
Thermal correction to Enthalpy 0.269943 Eh
Thermal correction to Gibbs Free Energy 0.207636 Eh
Sum of electronic and zero-point Energies -796.724807 Eh
Sum of electronic and thermal Energies -796.709583 Eh
Sum of electronic and thermal Enthalpies -796.708639 Eh
Sum of electronic and thermal Free Energies -796.770946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.6216 -1.6103 1.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1226 -92.1594 -108.8492 0.0058 -0.0125 12.8680

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