GENERAL INFO

Title: 000230041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8O3S
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: -780.218226505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6675 5.2437 1.5075 6.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6264 -63.5214 -58.1767 -4.0391 7.3512 5.9803

JOB |

Energies

Energy Value Units
SCF Done: -780.218182053 Eh
Zero-point correction 0.117747 Eh
Thermal correction to Energy 0.127590 Eh
Thermal correction to Enthalpy 0.128535 Eh
Thermal correction to Gibbs Free Energy 0.082403 Eh
Sum of electronic and zero-point Energies -780.100435 Eh
Sum of electronic and thermal Energies -780.090592 Eh
Sum of electronic and thermal Enthalpies -780.089647 Eh
Sum of electronic and thermal Free Energies -780.135779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3970 3.1652 -4.9916 6.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8436 -57.7234 -55.2652 10.4712 1.3945 0.9973

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