GENERAL INFO

Title: 000088499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -529.639440921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8929 -1.6472 0.6971 3.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3841 -62.6390 -64.0481 -2.1784 1.2412 -1.6136

JOB |

Energies

Energy Value Units
SCF Done: -529.639440113 Eh
Zero-point correction 0.124198 Eh
Thermal correction to Energy 0.132451 Eh
Thermal correction to Enthalpy 0.133396 Eh
Thermal correction to Gibbs Free Energy 0.090756 Eh
Sum of electronic and zero-point Energies -529.515242 Eh
Sum of electronic and thermal Energies -529.506989 Eh
Sum of electronic and thermal Enthalpies -529.506045 Eh
Sum of electronic and thermal Free Energies -529.548684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8818 1.6579 0.7175 3.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0192 -62.7110 -64.0843 -2.1686 -1.2350 1.5647

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