GENERAL INFO

Title: 000045164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -860.854229795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3762 -0.3591 -0.8119 0.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9194 -73.9165 -84.9396 -1.9898 -4.8178 -4.7386

JOB |

Energies

Energy Value Units
SCF Done: -860.854273052 Eh
Zero-point correction 0.191090 Eh
Thermal correction to Energy 0.204079 Eh
Thermal correction to Enthalpy 0.205023 Eh
Thermal correction to Gibbs Free Energy 0.150239 Eh
Sum of electronic and zero-point Energies -860.663183 Eh
Sum of electronic and thermal Energies -860.650194 Eh
Sum of electronic and thermal Enthalpies -860.649250 Eh
Sum of electronic and thermal Free Energies -860.704034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4300 0.2223 -0.8341 0.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5777 -73.0955 -86.4682 -0.4018 3.6306 3.7023

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