GENERAL INFO

Title: 000231454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140067
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: -853.994447420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1627 0.4510 0.0240 4.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6279 -101.6971 -119.1946 -9.8714 -0.3793 0.2764

JOB |

Energies

Energy Value Units
SCF Done: -853.994528182 Eh
Zero-point correction 0.239840 Eh
Thermal correction to Energy 0.256386 Eh
Thermal correction to Enthalpy 0.257330 Eh
Thermal correction to Gibbs Free Energy 0.195313 Eh
Sum of electronic and zero-point Energies -853.754688 Eh
Sum of electronic and thermal Energies -853.738142 Eh
Sum of electronic and thermal Enthalpies -853.737198 Eh
Sum of electronic and thermal Free Energies -853.799215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1834 -0.1893 0.0066 4.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3147 -102.8430 -119.1987 -8.7259 0.0854 0.1395

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