GENERAL INFO

Title: 000012067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 O 4
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: -679.767039746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 5.5660 0.0532 5.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8547 -71.2386 -72.7430 -0.0112 -0.0082 0.2348

JOB |

Energies

Energy Value Units
SCF Done: -679.767039747 Eh
Zero-point correction 0.128152 Eh
Thermal correction to Energy 0.138872 Eh
Thermal correction to Enthalpy 0.139817 Eh
Thermal correction to Gibbs Free Energy 0.090445 Eh
Sum of electronic and zero-point Energies -679.638888 Eh
Sum of electronic and thermal Energies -679.628167 Eh
Sum of electronic and thermal Enthalpies -679.627223 Eh
Sum of electronic and thermal Free Energies -679.676595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 5.5658 0.0679 5.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8547 -71.3619 -72.7417 -0.0073 -0.0069 0.2425

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