GENERAL INFO

Title: 000082123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52476
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: -796.865106218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3148 3.0104 0.0403 6.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9820 -104.3550 -110.4192 -10.2231 -2.1412 0.4889

JOB |

Energies

Energy Value Units
SCF Done: -796.865058018 Eh
Zero-point correction 0.249877 Eh
Thermal correction to Energy 0.265439 Eh
Thermal correction to Enthalpy 0.266384 Eh
Thermal correction to Gibbs Free Energy 0.206380 Eh
Sum of electronic and zero-point Energies -796.615181 Eh
Sum of electronic and thermal Energies -796.599619 Eh
Sum of electronic and thermal Enthalpies -796.598674 Eh
Sum of electronic and thermal Free Energies -796.658678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4031 -2.8495 0.0005 6.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7573 -103.4949 -110.4942 12.1234 0.0270 -0.0121

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