GENERAL INFO

Title: 000017367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11753
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: -570.079864899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0009 -0.0043 0.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7312 -66.3716 -66.7954 0.0004 11.0610 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -570.079903464 Eh
Zero-point correction 0.173356 Eh
Thermal correction to Energy 0.183160 Eh
Thermal correction to Enthalpy 0.184105 Eh
Thermal correction to Gibbs Free Energy 0.137248 Eh
Sum of electronic and zero-point Energies -569.906548 Eh
Sum of electronic and thermal Energies -569.896743 Eh
Sum of electronic and thermal Enthalpies -569.895799 Eh
Sum of electronic and thermal Free Energies -569.942656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0009 0.0043 0.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2147 -66.3708 -65.3120 0.0001 7.6098 0.0000

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