GENERAL INFO

Title: 000082321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -783.770688787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6300 0.7156 0.9419 2.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5011 -65.1885 -63.2222 -1.3277 -3.5091 2.4922

JOB |

Energies

Energy Value Units
SCF Done: -783.770687013 Eh
Zero-point correction 0.170484 Eh
Thermal correction to Energy 0.182299 Eh
Thermal correction to Enthalpy 0.183243 Eh
Thermal correction to Gibbs Free Energy 0.129628 Eh
Sum of electronic and zero-point Energies -783.600203 Eh
Sum of electronic and thermal Energies -783.588388 Eh
Sum of electronic and thermal Enthalpies -783.587444 Eh
Sum of electronic and thermal Free Energies -783.641059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6370 -0.4102 1.0931 2.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8715 -66.7433 -61.5765 0.1943 3.3724 -0.7135

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