GENERAL INFO

Title: 000144455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -670.319938786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7715 -0.9302 -0.3297 2.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8687 -55.3364 -56.9316 -3.4803 1.6458 -0.9326

JOB |

Energies

Energy Value Units
SCF Done: -670.319985746 Eh
Zero-point correction 0.152115 Eh
Thermal correction to Energy 0.158987 Eh
Thermal correction to Enthalpy 0.159931 Eh
Thermal correction to Gibbs Free Energy 0.120832 Eh
Sum of electronic and zero-point Energies -670.167871 Eh
Sum of electronic and thermal Energies -670.160999 Eh
Sum of electronic and thermal Enthalpies -670.160055 Eh
Sum of electronic and thermal Free Energies -670.199154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0061 0.0955 0.2778 2.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8120 -52.6190 -56.9119 2.1946 -1.2538 -1.5415

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