GENERAL INFO

Title: 000245109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5IN2O4
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: -690.575726532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 2.1282 -0.1160 2.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7558 -88.6174 -95.6078 0.3307 1.0386 4.0966

JOB |

Energies

Energy Value Units
SCF Done: -690.575731091 Eh
Zero-point correction 0.117622 Eh
Thermal correction to Energy 0.130660 Eh
Thermal correction to Enthalpy 0.131604 Eh
Thermal correction to Gibbs Free Energy 0.075413 Eh
Sum of electronic and zero-point Energies -690.458109 Eh
Sum of electronic and thermal Energies -690.445071 Eh
Sum of electronic and thermal Enthalpies -690.444127 Eh
Sum of electronic and thermal Free Energies -690.500318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1292 -0.0016 0.0996 2.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0530 -117.8051 -95.4850 -0.0115 4.1560 0.0070

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