GENERAL INFO

Title: 000143204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 O 2
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: -570.031983785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7505 -4.5985 -0.1151 7.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3741 -65.6546 -72.2357 6.1158 -0.0656 -0.1659

JOB |

Energies

Energy Value Units
SCF Done: -570.031983683 Eh
Zero-point correction 0.172244 Eh
Thermal correction to Energy 0.183392 Eh
Thermal correction to Enthalpy 0.184336 Eh
Thermal correction to Gibbs Free Energy 0.133943 Eh
Sum of electronic and zero-point Energies -569.859740 Eh
Sum of electronic and thermal Energies -569.848592 Eh
Sum of electronic and thermal Enthalpies -569.847648 Eh
Sum of electronic and thermal Free Energies -569.898041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7882 4.5508 0.1193 7.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3539 -65.8788 -72.2847 -5.7067 -0.1869 -0.4191

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