GENERAL INFO

Title: 000013218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 I 1 N 1 O 2 S 1
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: -846.118165060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8473 -0.0012 2.9258 3.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7943 -83.0502 -90.2348 0.0037 -12.8597 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -846.118173544 Eh
Zero-point correction 0.110516 Eh
Thermal correction to Energy 0.122368 Eh
Thermal correction to Enthalpy 0.123312 Eh
Thermal correction to Gibbs Free Energy 0.070038 Eh
Sum of electronic and zero-point Energies -846.007658 Eh
Sum of electronic and thermal Energies -845.995805 Eh
Sum of electronic and thermal Enthalpies -845.994861 Eh
Sum of electronic and thermal Free Energies -846.048136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7821 -0.0003 2.9658 3.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9481 -83.0502 -91.0654 0.0010 -16.7789 -0.0007

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