GENERAL INFO

Title: 000065285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 1 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: -708.636308883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3321 -0.0434 0.9862 1.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4303 -57.0176 -62.4056 1.6809 0.9479 1.7576

JOB |

Energies

Energy Value Units
SCF Done: -708.636287194 Eh
Zero-point correction 0.167293 Eh
Thermal correction to Energy 0.177679 Eh
Thermal correction to Enthalpy 0.178623 Eh
Thermal correction to Gibbs Free Energy 0.130165 Eh
Sum of electronic and zero-point Energies -708.468994 Eh
Sum of electronic and thermal Energies -708.458608 Eh
Sum of electronic and thermal Enthalpies -708.457664 Eh
Sum of electronic and thermal Free Energies -708.506122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2657 0.0165 -1.0068 1.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3216 -56.9502 -62.7556 -1.2181 1.9671 -1.2708

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