GENERAL INFO

Title: 000145516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -746.311342380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9648 -0.0001 -1.2117 2.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6093 -65.7940 -67.5728 0.0004 -3.9609 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -746.311339648 Eh
Zero-point correction 0.158923 Eh
Thermal correction to Energy 0.169462 Eh
Thermal correction to Enthalpy 0.170406 Eh
Thermal correction to Gibbs Free Energy 0.122767 Eh
Sum of electronic and zero-point Energies -746.152417 Eh
Sum of electronic and thermal Energies -746.141878 Eh
Sum of electronic and thermal Enthalpies -746.140934 Eh
Sum of electronic and thermal Free Energies -746.188572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0042 0.0000 -1.1456 2.3085

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7648 -65.7942 -67.1512 -0.0002 3.8021 -0.0001

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