GENERAL INFO

Title: 000069467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -666.950092777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8180 -0.3695 2.0806 2.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1434 -47.1457 -52.3146 2.3331 5.4772 -1.9022

JOB |

Energies

Energy Value Units
SCF Done: -666.950101239 Eh
Zero-point correction 0.096687 Eh
Thermal correction to Energy 0.103696 Eh
Thermal correction to Enthalpy 0.104640 Eh
Thermal correction to Gibbs Free Energy 0.064766 Eh
Sum of electronic and zero-point Energies -666.853414 Eh
Sum of electronic and thermal Energies -666.846405 Eh
Sum of electronic and thermal Enthalpies -666.845461 Eh
Sum of electronic and thermal Free Energies -666.885335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7772 1.4230 1.5829 2.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9329 -45.8344 -53.0913 -1.6444 -5.0930 -0.3840

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