GENERAL INFO

Title: 000138759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -710.788354947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3391 -0.4221 -2.0624 2.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1738 -60.3596 -67.3906 -1.2631 -1.8392 -1.4258

JOB |

Energies

Energy Value Units
SCF Done: -710.788253309 Eh
Zero-point correction 0.204116 Eh
Thermal correction to Energy 0.212446 Eh
Thermal correction to Enthalpy 0.213391 Eh
Thermal correction to Gibbs Free Energy 0.171471 Eh
Sum of electronic and zero-point Energies -710.584137 Eh
Sum of electronic and thermal Energies -710.575807 Eh
Sum of electronic and thermal Enthalpies -710.574863 Eh
Sum of electronic and thermal Free Energies -710.616783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6627 0.6039 1.9350 2.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9033 -60.4146 -65.9497 1.3316 2.0644 -1.6239

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