GENERAL INFO

Title: 000076708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 2 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: -704.077046753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.4432 0.0015 3.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0277 -55.7939 -47.9561 0.0017 3.4741 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -704.077045172 Eh
Zero-point correction 0.092033 Eh
Thermal correction to Energy 0.101226 Eh
Thermal correction to Enthalpy 0.102170 Eh
Thermal correction to Gibbs Free Energy 0.056452 Eh
Sum of electronic and zero-point Energies -703.985012 Eh
Sum of electronic and thermal Energies -703.975819 Eh
Sum of electronic and thermal Enthalpies -703.974875 Eh
Sum of electronic and thermal Free Energies -704.020593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.4433 0.0002 3.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6294 -56.2978 -48.3545 0.0001 -2.6754 -0.0001

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