GENERAL INFO

Title: 000154880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -528.734095401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1585 -1.5175 0.0002 5.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8999 -49.0631 -60.9606 8.1039 0.0022 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -528.734099032 Eh
Zero-point correction 0.110306 Eh
Thermal correction to Energy 0.119451 Eh
Thermal correction to Enthalpy 0.120396 Eh
Thermal correction to Gibbs Free Energy 0.075296 Eh
Sum of electronic and zero-point Energies -528.623793 Eh
Sum of electronic and thermal Energies -528.614648 Eh
Sum of electronic and thermal Enthalpies -528.613703 Eh
Sum of electronic and thermal Free Energies -528.658803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6400 -1.5245 -0.0003 5.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5716 -49.3046 -60.9606 -7.6959 0.0024 0.0014

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