GENERAL INFO

Title: 000294824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8O2S
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: -743.313956683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5148 -1.1679 1.3945 2.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6529 -52.0432 -58.1590 1.8386 -5.3394 3.5544

JOB |

Energies

Energy Value Units
SCF Done: -743.313976299 Eh
Zero-point correction 0.123134 Eh
Thermal correction to Energy 0.131351 Eh
Thermal correction to Enthalpy 0.132295 Eh
Thermal correction to Gibbs Free Energy 0.088090 Eh
Sum of electronic and zero-point Energies -743.190843 Eh
Sum of electronic and thermal Energies -743.182625 Eh
Sum of electronic and thermal Enthalpies -743.181681 Eh
Sum of electronic and thermal Free Energies -743.225886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4908 -1.5513 0.9873 2.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0895 -55.9892 -53.8237 4.7917 -3.9837 4.3946

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