GENERAL INFO

Title: 000133346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 3
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: -855.044667156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6181 0.7023 -2.1073 2.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5965 -113.7410 -106.5785 -22.6373 2.3561 -6.4279

JOB |

Energies

Energy Value Units
SCF Done: -855.044608003 Eh
Zero-point correction 0.261960 Eh
Thermal correction to Energy 0.278322 Eh
Thermal correction to Enthalpy 0.279266 Eh
Thermal correction to Gibbs Free Energy 0.216408 Eh
Sum of electronic and zero-point Energies -854.782648 Eh
Sum of electronic and thermal Energies -854.766286 Eh
Sum of electronic and thermal Enthalpies -854.765342 Eh
Sum of electronic and thermal Free Energies -854.828200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4484 0.5002 2.2812 2.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0102 -116.3775 -106.7302 21.9612 5.0329 3.7748

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