GENERAL INFO

Title: 000020252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -709.747691309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0082 4.2882 0.9789 4.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4799 -64.9901 -58.1256 -0.0087 -0.0121 -0.5415

JOB |

Energies

Energy Value Units
SCF Done: -709.747655010 Eh
Zero-point correction 0.188997 Eh
Thermal correction to Energy 0.200779 Eh
Thermal correction to Enthalpy 0.201723 Eh
Thermal correction to Gibbs Free Energy 0.149906 Eh
Sum of electronic and zero-point Energies -709.558658 Eh
Sum of electronic and thermal Energies -709.546876 Eh
Sum of electronic and thermal Enthalpies -709.545932 Eh
Sum of electronic and thermal Free Energies -709.597749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 -3.9555 -1.9232 4.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4809 -64.3599 -59.2436 0.0080 0.0100 -2.5318

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