GENERAL INFO

Title: 000241107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16S4
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: -1982.00417269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7689 -97.3615 -122.7093 -0.0032 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1982.00417269 Eh
Zero-point correction 0.235947 Eh
Thermal correction to Energy 0.252007 Eh
Thermal correction to Enthalpy 0.252951 Eh
Thermal correction to Gibbs Free Energy 0.195212 Eh
Sum of electronic and zero-point Energies -1981.768226 Eh
Sum of electronic and thermal Energies -1981.752166 Eh
Sum of electronic and thermal Enthalpies -1981.751222 Eh
Sum of electronic and thermal Free Energies -1981.808961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7689 -97.3615 -122.7093 -0.0005 0.0000 -0.0002

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