GENERAL INFO

Title: 000079721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -530.810162860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7379 0.2638 -0.5710 2.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9212 -51.7507 -69.1913 2.5764 -0.2944 0.2631

JOB |

Energies

Energy Value Units
SCF Done: -530.810166020 Eh
Zero-point correction 0.144591 Eh
Thermal correction to Energy 0.154587 Eh
Thermal correction to Enthalpy 0.155531 Eh
Thermal correction to Gibbs Free Energy 0.109110 Eh
Sum of electronic and zero-point Energies -530.665575 Eh
Sum of electronic and thermal Energies -530.655579 Eh
Sum of electronic and thermal Enthalpies -530.654635 Eh
Sum of electronic and thermal Free Energies -530.701056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7326 -0.3787 0.5304 2.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9844 -52.0413 -69.2003 -3.2693 0.3727 -0.0371

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