GENERAL INFO

Title: 000042623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31759
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: -853.942537284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8907 3.7931 1.4786 4.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9731 -99.3553 -108.2987 -1.5435 -0.2645 3.0243

JOB |

Energies

Energy Value Units
SCF Done: -853.942549805 Eh
Zero-point correction 0.239062 Eh
Thermal correction to Energy 0.255945 Eh
Thermal correction to Enthalpy 0.256889 Eh
Thermal correction to Gibbs Free Energy 0.191933 Eh
Sum of electronic and zero-point Energies -853.703488 Eh
Sum of electronic and thermal Energies -853.686605 Eh
Sum of electronic and thermal Enthalpies -853.685661 Eh
Sum of electronic and thermal Free Energies -853.750617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8769 -4.0742 0.0163 4.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0424 -98.5374 -109.1591 1.4577 0.3079 -0.4327

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