GENERAL INFO

Title: 000220650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20S
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: -904.650909829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2017 2.2004 0.2733 2.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4176 -99.9233 -89.1768 4.9122 -0.4003 0.1897

JOB |

Energies

Energy Value Units
SCF Done: -904.650872963 Eh
Zero-point correction 0.293294 Eh
Thermal correction to Energy 0.310255 Eh
Thermal correction to Enthalpy 0.311199 Eh
Thermal correction to Gibbs Free Energy 0.242766 Eh
Sum of electronic and zero-point Energies -904.357579 Eh
Sum of electronic and thermal Energies -904.340618 Eh
Sum of electronic and thermal Enthalpies -904.339674 Eh
Sum of electronic and thermal Free Energies -904.408107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2004 -2.1322 0.6093 2.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3276 -97.7174 -91.0042 -4.8156 2.3555 3.9845

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