GENERAL INFO

Title: 000169830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -744.270264109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0045 -0.1300 0.4089 5.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5063 -55.5367 -62.5392 -2.8351 -0.2453 -0.9052

JOB |

Energies

Energy Value Units
SCF Done: -744.270240423 Eh
Zero-point correction 0.129747 Eh
Thermal correction to Energy 0.139043 Eh
Thermal correction to Enthalpy 0.139987 Eh
Thermal correction to Gibbs Free Energy 0.094390 Eh
Sum of electronic and zero-point Energies -744.140494 Eh
Sum of electronic and thermal Energies -744.131197 Eh
Sum of electronic and thermal Enthalpies -744.130253 Eh
Sum of electronic and thermal Free Energies -744.175850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9990 0.3248 -0.3663 5.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8046 -55.2418 -62.6094 3.1043 0.7822 0.4801

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