GENERAL INFO

Title: 000007631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 1 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: -782.344716111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9455 1.0688 0.5559 1.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3158 -66.3269 -65.3026 2.6091 1.7375 -0.2265

JOB |

Energies

Energy Value Units
SCF Done: -782.344702571 Eh
Zero-point correction 0.134549 Eh
Thermal correction to Energy 0.144049 Eh
Thermal correction to Enthalpy 0.144993 Eh
Thermal correction to Gibbs Free Energy 0.097225 Eh
Sum of electronic and zero-point Energies -782.210154 Eh
Sum of electronic and thermal Energies -782.200653 Eh
Sum of electronic and thermal Enthalpies -782.199709 Eh
Sum of electronic and thermal Free Energies -782.247478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9317 -1.0786 0.5604 1.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4699 -66.5344 -65.1879 2.0013 -1.6452 0.2410

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