GENERAL INFO

Title: 000162788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 O 3 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: -739.721248618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8442 -2.4955 0.0246 3.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8041 -51.2052 -54.9730 4.1408 1.9113 0.7544

JOB |

Energies

Energy Value Units
SCF Done: -739.721244316 Eh
Zero-point correction 0.064871 Eh
Thermal correction to Energy 0.073947 Eh
Thermal correction to Enthalpy 0.074891 Eh
Thermal correction to Gibbs Free Energy 0.030089 Eh
Sum of electronic and zero-point Energies -739.656373 Eh
Sum of electronic and thermal Energies -739.647298 Eh
Sum of electronic and thermal Enthalpies -739.646353 Eh
Sum of electronic and thermal Free Energies -739.691155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7840 2.5388 0.0049 3.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5907 -51.5230 -55.1816 3.2739 -0.1524 0.0572

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