GENERAL INFO

Title: 000122759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -853.986028276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4365 -1.3160 -4.4590 5.7813

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8966 -90.0041 -102.7019 -4.9550 4.8379 -3.8119

JOB |

Energies

Energy Value Units
SCF Done: -853.985991801 Eh
Zero-point correction 0.239957 Eh
Thermal correction to Energy 0.256633 Eh
Thermal correction to Enthalpy 0.257577 Eh
Thermal correction to Gibbs Free Energy 0.193545 Eh
Sum of electronic and zero-point Energies -853.746034 Eh
Sum of electronic and thermal Energies -853.729359 Eh
Sum of electronic and thermal Enthalpies -853.728415 Eh
Sum of electronic and thermal Free Energies -853.792447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5927 -1.0065 4.4163 5.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4538 -90.8903 -103.0152 6.6463 4.7478 3.4702

Report data Creative Commons License
This HTML file Creative Commons License