GENERAL INFO

Title: 000220247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O4S
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: -933.923348148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0008 -0.1293 6.1108 6.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2141 -71.4664 -76.2772 11.2396 6.9090 2.7732

JOB |

Energies

Energy Value Units
SCF Done: -933.923340357 Eh
Zero-point correction 0.177558 Eh
Thermal correction to Energy 0.191432 Eh
Thermal correction to Enthalpy 0.192376 Eh
Thermal correction to Gibbs Free Energy 0.137843 Eh
Sum of electronic and zero-point Energies -933.745783 Eh
Sum of electronic and thermal Energies -933.731909 Eh
Sum of electronic and thermal Enthalpies -933.730964 Eh
Sum of electronic and thermal Free Energies -933.785497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2116 1.6155 5.8554 6.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2289 -69.3275 -78.3064 11.8497 1.6646 2.1706

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