GENERAL INFO

Title: 000141577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73249
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: -703.825060304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3728 -0.1693 -0.0004 7.3747

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1684 -39.6314 -56.8108 0.3827 0.0004 0.0149

JOB |

Energies

Energy Value Units
SCF Done: -703.825060159 Eh
Zero-point correction 0.089777 Eh
Thermal correction to Energy 0.099043 Eh
Thermal correction to Enthalpy 0.099988 Eh
Thermal correction to Gibbs Free Energy 0.055439 Eh
Sum of electronic and zero-point Energies -703.735283 Eh
Sum of electronic and thermal Energies -703.726017 Eh
Sum of electronic and thermal Enthalpies -703.725073 Eh
Sum of electronic and thermal Free Energies -703.769621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3747 0.0011 -0.0001 7.3747

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1756 -39.6225 -56.8108 -0.0037 0.0000 -0.0005

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