GENERAL INFO

Title: 000140096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 I 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: -602.643161248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9492 -0.8677 -0.0001 2.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6257 -60.5791 -66.9995 -0.7537 0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -602.643149322 Eh
Zero-point correction 0.082471 Eh
Thermal correction to Energy 0.090037 Eh
Thermal correction to Enthalpy 0.090981 Eh
Thermal correction to Gibbs Free Energy 0.048347 Eh
Sum of electronic and zero-point Energies -602.560679 Eh
Sum of electronic and thermal Energies -602.553112 Eh
Sum of electronic and thermal Enthalpies -602.552168 Eh
Sum of electronic and thermal Free Energies -602.594802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9816 0.7899 0.0001 2.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0841 -60.1173 -66.9996 -0.6659 -0.0005 0.0000

Report data Creative Commons License
This HTML file Creative Commons License