GENERAL INFO

Title: 000292383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O3
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: -853.829911232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9016 -5.0333 -1.1633 10.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8645 -109.8368 -104.2449 13.5118 -0.3423 -0.4562

JOB |

Energies

Energy Value Units
SCF Done: -853.829900226 Eh
Zero-point correction 0.236889 Eh
Thermal correction to Energy 0.253394 Eh
Thermal correction to Enthalpy 0.254338 Eh
Thermal correction to Gibbs Free Energy 0.192492 Eh
Sum of electronic and zero-point Energies -853.593011 Eh
Sum of electronic and thermal Energies -853.576506 Eh
Sum of electronic and thermal Enthalpies -853.575562 Eh
Sum of electronic and thermal Free Energies -853.637409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0368 4.7770 1.2015 10.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9121 -111.3077 -104.2486 -12.9515 0.7574 -0.2912

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