GENERAL INFO

Title: 000016315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 S 3
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: -1428.20130068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 1.9962 0.0010 1.9962

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0460 -77.9749 -82.5577 0.0008 3.1713 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1428.20130662 Eh
Zero-point correction 0.142925 Eh
Thermal correction to Energy 0.155912 Eh
Thermal correction to Enthalpy 0.156856 Eh
Thermal correction to Gibbs Free Energy 0.099861 Eh
Sum of electronic and zero-point Energies -1428.058382 Eh
Sum of electronic and thermal Energies -1428.045395 Eh
Sum of electronic and thermal Enthalpies -1428.044450 Eh
Sum of electronic and thermal Free Energies -1428.101446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 1.9961 -0.0003 1.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2747 -76.1290 -82.3286 0.0027 3.8054 -0.0027

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