GENERAL INFO

Title: 000083655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55258
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: -744.283734997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9989 -3.6216 0.0005 4.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1323 -61.4057 -62.4331 8.8301 0.0058 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -744.283755972 Eh
Zero-point correction 0.129025 Eh
Thermal correction to Energy 0.138685 Eh
Thermal correction to Enthalpy 0.139629 Eh
Thermal correction to Gibbs Free Energy 0.093602 Eh
Sum of electronic and zero-point Energies -744.154731 Eh
Sum of electronic and thermal Energies -744.145071 Eh
Sum of electronic and thermal Enthalpies -744.144127 Eh
Sum of electronic and thermal Free Energies -744.190154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7501 3.8141 0.0005 4.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3310 -61.3675 -62.4331 8.0784 -0.0022 -0.0006

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