GENERAL INFO

Title: 000084989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54531
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: -744.265823332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5258 2.5411 0.0173 2.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7106 -59.8812 -65.5992 2.4244 0.1116 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -744.265854561 Eh
Zero-point correction 0.128478 Eh
Thermal correction to Energy 0.137455 Eh
Thermal correction to Enthalpy 0.138399 Eh
Thermal correction to Gibbs Free Energy 0.094391 Eh
Sum of electronic and zero-point Energies -744.137376 Eh
Sum of electronic and thermal Energies -744.128400 Eh
Sum of electronic and thermal Enthalpies -744.127455 Eh
Sum of electronic and thermal Free Energies -744.171463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7917 2.3609 -0.0185 2.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2755 -58.7250 -65.5996 -2.8709 0.0932 -0.0140

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