GENERAL INFO

Title: 000015422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -673.921540392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9980 -0.2388 -0.8739 2.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8792 -60.2977 -58.1816 0.5203 4.2782 -1.7465

JOB |

Energies

Energy Value Units
SCF Done: -673.921528747 Eh
Zero-point correction 0.212826 Eh
Thermal correction to Energy 0.224428 Eh
Thermal correction to Enthalpy 0.225373 Eh
Thermal correction to Gibbs Free Energy 0.174309 Eh
Sum of electronic and zero-point Energies -673.708703 Eh
Sum of electronic and thermal Energies -673.697100 Eh
Sum of electronic and thermal Enthalpies -673.696156 Eh
Sum of electronic and thermal Free Energies -673.747220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9968 0.1487 0.8961 2.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7827 -60.0936 -58.4300 0.1942 -3.9843 -1.7290

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