GENERAL INFO

Title: 000194149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 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: -645.245934075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7681 3.8417 -0.5513 3.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6906 -73.0067 -77.8674 12.1333 -1.3315 -0.4513

JOB |

Energies

Energy Value Units
SCF Done: -645.245926447 Eh
Zero-point correction 0.176675 Eh
Thermal correction to Energy 0.189747 Eh
Thermal correction to Enthalpy 0.190692 Eh
Thermal correction to Gibbs Free Energy 0.134491 Eh
Sum of electronic and zero-point Energies -645.069252 Eh
Sum of electronic and thermal Energies -645.056179 Eh
Sum of electronic and thermal Enthalpies -645.055235 Eh
Sum of electronic and thermal Free Energies -645.111435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3369 3.9419 0.0121 3.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0118 -75.3108 -77.9108 -11.3081 0.1120 -0.0468

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