GENERAL INFO

Title: 000087799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -708.395051928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5575 0.9667 -0.0031 1.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0771 -55.9521 -66.4292 5.6053 -0.0121 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -708.395021714 Eh
Zero-point correction 0.151068 Eh
Thermal correction to Energy 0.160986 Eh
Thermal correction to Enthalpy 0.161930 Eh
Thermal correction to Gibbs Free Energy 0.115739 Eh
Sum of electronic and zero-point Energies -708.243954 Eh
Sum of electronic and thermal Energies -708.234036 Eh
Sum of electronic and thermal Enthalpies -708.233091 Eh
Sum of electronic and thermal Free Energies -708.279282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5872 -0.9168 0.0031 1.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3509 -55.5011 -66.4288 -5.1296 0.0111 -0.0053

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