GENERAL INFO

Title: 000294861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185914
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: -673.925899147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0211 -1.7288 -0.0541 1.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5141 -61.6108 -60.2196 0.6771 0.0284 -0.0540

JOB |

Energies

Energy Value Units
SCF Done: -673.925898316 Eh
Zero-point correction 0.214709 Eh
Thermal correction to Energy 0.226600 Eh
Thermal correction to Enthalpy 0.227545 Eh
Thermal correction to Gibbs Free Energy 0.175216 Eh
Sum of electronic and zero-point Energies -673.711189 Eh
Sum of electronic and thermal Energies -673.699298 Eh
Sum of electronic and thermal Enthalpies -673.698354 Eh
Sum of electronic and thermal Free Energies -673.750683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0178 1.7297 0.0039 1.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5091 -61.3876 -60.2175 -0.5436 -0.0040 0.0029

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