GENERAL INFO

Title: 000073225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -606.988553980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9572 0.6435 -0.0385 7.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1503 -64.8446 -77.3160 3.6448 0.2928 0.0139

JOB |

Energies

Energy Value Units
SCF Done: -606.988546735 Eh
Zero-point correction 0.157459 Eh
Thermal correction to Energy 0.168294 Eh
Thermal correction to Enthalpy 0.169239 Eh
Thermal correction to Gibbs Free Energy 0.120155 Eh
Sum of electronic and zero-point Energies -606.831088 Eh
Sum of electronic and thermal Energies -606.820252 Eh
Sum of electronic and thermal Enthalpies -606.819308 Eh
Sum of electronic and thermal Free Energies -606.868392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9418 0.8108 0.0517 7.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3121 -64.9842 -77.3149 -4.1810 0.2684 -0.0362

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