GENERAL INFO

Title: 000011298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7328
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: -530.772675415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9893 -1.2623 -0.0038 6.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7665 -54.1579 -66.6788 -2.4486 0.0090 0.0068

JOB |

Energies

Energy Value Units
SCF Done: -530.772676467 Eh
Zero-point correction 0.144629 Eh
Thermal correction to Energy 0.154226 Eh
Thermal correction to Enthalpy 0.155170 Eh
Thermal correction to Gibbs Free Energy 0.109979 Eh
Sum of electronic and zero-point Energies -530.628048 Eh
Sum of electronic and thermal Energies -530.618450 Eh
Sum of electronic and thermal Enthalpies -530.617506 Eh
Sum of electronic and thermal Free Energies -530.662698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0678 -0.8037 -0.0030 6.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2482 -54.7435 -66.6779 -3.3331 0.0053 0.0093

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