GENERAL INFO

Title: 000165848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 I 1 N 3 O 1 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: -920.942826028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8714 -4.2931 -1.1691 4.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6085 -107.5401 -100.3495 1.4148 1.8337 -3.7134

JOB |

Energies

Energy Value Units
SCF Done: -920.942738132 Eh
Zero-point correction 0.167158 Eh
Thermal correction to Energy 0.181048 Eh
Thermal correction to Enthalpy 0.181992 Eh
Thermal correction to Gibbs Free Energy 0.122112 Eh
Sum of electronic and zero-point Energies -920.775580 Eh
Sum of electronic and thermal Energies -920.761690 Eh
Sum of electronic and thermal Enthalpies -920.760746 Eh
Sum of electronic and thermal Free Energies -920.820626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0191 -4.5266 -0.2633 4.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2520 -111.3213 -99.1074 -13.0290 0.0825 -0.4471

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