GENERAL INFO

Title: 000284219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6S3
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: -1463.89401190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0459 0.9678 0.4201 3.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3678 -75.2446 -86.1930 6.3492 1.6558 0.2183

JOB |

Energies

Energy Value Units
SCF Done: -1463.89403211 Eh
Zero-point correction 0.103370 Eh
Thermal correction to Energy 0.113219 Eh
Thermal correction to Enthalpy 0.114163 Eh
Thermal correction to Gibbs Free Energy 0.066579 Eh
Sum of electronic and zero-point Energies -1463.790662 Eh
Sum of electronic and thermal Energies -1463.780813 Eh
Sum of electronic and thermal Enthalpies -1463.779869 Eh
Sum of electronic and thermal Free Energies -1463.827454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6658 -1.7951 -0.2503 3.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9055 -77.5486 -85.7031 -3.0068 0.7536 -2.4809

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