GENERAL INFO

Title: 000141603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73228
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: -570.086988782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3061 2.7205 0.1048 2.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1988 -70.1575 -72.0100 -1.6304 -0.2998 -0.1537

JOB |

Energies

Energy Value Units
SCF Done: -570.086968064 Eh
Zero-point correction 0.172465 Eh
Thermal correction to Energy 0.184122 Eh
Thermal correction to Enthalpy 0.185066 Eh
Thermal correction to Gibbs Free Energy 0.134779 Eh
Sum of electronic and zero-point Energies -569.914503 Eh
Sum of electronic and thermal Energies -569.902846 Eh
Sum of electronic and thermal Enthalpies -569.901902 Eh
Sum of electronic and thermal Free Energies -569.952190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4480 2.7027 -0.0140 2.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4630 -70.1544 -71.9971 2.2836 0.1513 -0.0418

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