GENERAL INFO

Title: 000018921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 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: -563.385169487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2619 -0.7922 -0.0001 1.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6102 -53.9649 -60.9506 -0.7113 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -563.385187523 Eh
Zero-point correction 0.055156 Eh
Thermal correction to Energy 0.060874 Eh
Thermal correction to Enthalpy 0.061818 Eh
Thermal correction to Gibbs Free Energy 0.023403 Eh
Sum of electronic and zero-point Energies -563.330032 Eh
Sum of electronic and thermal Energies -563.324313 Eh
Sum of electronic and thermal Enthalpies -563.323369 Eh
Sum of electronic and thermal Free Energies -563.361785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1934 0.8914 0.0001 1.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3857 -53.6363 -60.9502 -1.0964 -0.0005 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License