GENERAL INFO

Title: 000018963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13175
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: -570.022674665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2638 2.5519 -0.0002 8.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8778 -65.3258 -72.7786 3.9286 -0.0026 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -570.022679712 Eh
Zero-point correction 0.171499 Eh
Thermal correction to Energy 0.183118 Eh
Thermal correction to Enthalpy 0.184063 Eh
Thermal correction to Gibbs Free Energy 0.134141 Eh
Sum of electronic and zero-point Energies -569.851181 Eh
Sum of electronic and thermal Energies -569.839561 Eh
Sum of electronic and thermal Enthalpies -569.838617 Eh
Sum of electronic and thermal Free Energies -569.888539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1662 2.8484 0.0002 8.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8567 -65.5721 -72.7788 -4.0334 -0.0021 -0.0033

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