GENERAL INFO

Title: 000292469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6O4S
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: -816.153867812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5266 -6.1782 0.0041 6.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5976 -57.2987 -59.2973 2.7933 -0.0079 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -816.153828811 Eh
Zero-point correction 0.093013 Eh
Thermal correction to Energy 0.103593 Eh
Thermal correction to Enthalpy 0.104537 Eh
Thermal correction to Gibbs Free Energy 0.055874 Eh
Sum of electronic and zero-point Energies -816.060816 Eh
Sum of electronic and thermal Energies -816.050236 Eh
Sum of electronic and thermal Enthalpies -816.049291 Eh
Sum of electronic and thermal Free Energies -816.097955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0734 6.1999 -0.0041 6.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1149 -57.1911 -59.2973 -2.5810 0.0066 -0.0074

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