GENERAL INFO

Title: 000144552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -938.166278754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.3297 -2.8438 4.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4467 -100.6684 -91.6760 0.0005 -0.0005 1.5053

JOB |

Energies

Energy Value Units
SCF Done: -938.166263847 Eh
Zero-point correction 0.234852 Eh
Thermal correction to Energy 0.250838 Eh
Thermal correction to Enthalpy 0.251782 Eh
Thermal correction to Gibbs Free Energy 0.193694 Eh
Sum of electronic and zero-point Energies -937.931412 Eh
Sum of electronic and thermal Energies -937.915426 Eh
Sum of electronic and thermal Enthalpies -937.914482 Eh
Sum of electronic and thermal Free Energies -937.972570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.4451 2.7032 4.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4472 -99.5355 -91.8854 0.0000 0.0000 -0.8424

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