GENERAL INFO

Title: 000007509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -669.138589066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5070 -0.9012 -0.4565 1.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9305 -50.1964 -56.5435 -2.3536 -3.5349 -0.9387

JOB |

Energies

Energy Value Units
SCF Done: -669.138606194 Eh
Zero-point correction 0.125203 Eh
Thermal correction to Energy 0.132953 Eh
Thermal correction to Enthalpy 0.133898 Eh
Thermal correction to Gibbs Free Energy 0.091840 Eh
Sum of electronic and zero-point Energies -669.013404 Eh
Sum of electronic and thermal Energies -669.005653 Eh
Sum of electronic and thermal Enthalpies -669.004709 Eh
Sum of electronic and thermal Free Energies -669.046766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5841 0.8595 0.2065 1.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0297 -50.3804 -55.6676 2.0089 2.8171 -1.6880

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