GENERAL INFO

Title: 000117548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89463
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: -708.395800242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4702 1.0465 0.1229 1.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4480 -53.1620 -66.3545 4.3918 -0.1551 -0.0212

JOB |

Energies

Energy Value Units
SCF Done: -708.395799886 Eh
Zero-point correction 0.150895 Eh
Thermal correction to Energy 0.161078 Eh
Thermal correction to Enthalpy 0.162022 Eh
Thermal correction to Gibbs Free Energy 0.113867 Eh
Sum of electronic and zero-point Energies -708.244905 Eh
Sum of electronic and thermal Energies -708.234722 Eh
Sum of electronic and thermal Enthalpies -708.233778 Eh
Sum of electronic and thermal Free Energies -708.281933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4646 1.0543 0.1237 1.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3916 -53.2245 -66.3529 4.0779 -0.2065 -0.0104

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