GENERAL INFO

Title: 000069334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42350
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: -708.394498628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4900 -0.5540 1.6673 2.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0088 -57.6511 -64.6333 -1.2971 4.5140 2.1148

JOB |

Energies

Energy Value Units
SCF Done: -708.394485601 Eh
Zero-point correction 0.153517 Eh
Thermal correction to Energy 0.161702 Eh
Thermal correction to Enthalpy 0.162647 Eh
Thermal correction to Gibbs Free Energy 0.120159 Eh
Sum of electronic and zero-point Energies -708.240968 Eh
Sum of electronic and thermal Energies -708.232783 Eh
Sum of electronic and thermal Enthalpies -708.231839 Eh
Sum of electronic and thermal Free Energies -708.274327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5525 -0.0652 1.7007 2.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2893 -57.0721 -64.7430 -0.1490 4.3670 0.0826

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