GENERAL INFO

Title: 000075515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -747.887304372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6010 -0.8213 -0.4842 1.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2455 -67.8835 -64.6829 0.0330 -2.1864 -2.7435

JOB |

Energies

Energy Value Units
SCF Done: -747.887252779 Eh
Zero-point correction 0.195851 Eh
Thermal correction to Energy 0.208216 Eh
Thermal correction to Enthalpy 0.209160 Eh
Thermal correction to Gibbs Free Energy 0.154667 Eh
Sum of electronic and zero-point Energies -747.691402 Eh
Sum of electronic and thermal Energies -747.679037 Eh
Sum of electronic and thermal Enthalpies -747.678093 Eh
Sum of electronic and thermal Free Energies -747.732585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5630 -0.9718 -0.0932 1.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8112 -69.7932 -63.2535 -0.3031 -1.8186 -0.6167

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