GENERAL INFO

Title: 000292853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16S
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: -673.929979760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3116 1.3853 -1.2632 1.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0367 -61.4386 -60.9551 0.9859 -2.5167 0.7294

JOB |

Energies

Energy Value Units
SCF Done: -673.929957678 Eh
Zero-point correction 0.213520 Eh
Thermal correction to Energy 0.225254 Eh
Thermal correction to Enthalpy 0.226198 Eh
Thermal correction to Gibbs Free Energy 0.175439 Eh
Sum of electronic and zero-point Energies -673.716438 Eh
Sum of electronic and thermal Energies -673.704704 Eh
Sum of electronic and thermal Enthalpies -673.703760 Eh
Sum of electronic and thermal Free Energies -673.754519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1941 1.4518 1.2105 1.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9584 -61.5041 -60.7012 -0.5196 -2.4042 -0.8272

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