GENERAL INFO

Title: 000238613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14OS
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: -1014.25589001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5570 -0.2365 -0.3760 0.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0793 -100.8633 -99.5481 -11.9187 9.4193 2.9223

JOB |

Energies

Energy Value Units
SCF Done: -1014.25595595 Eh
Zero-point correction 0.237748 Eh
Thermal correction to Energy 0.252915 Eh
Thermal correction to Enthalpy 0.253859 Eh
Thermal correction to Gibbs Free Energy 0.192745 Eh
Sum of electronic and zero-point Energies -1014.018208 Eh
Sum of electronic and thermal Energies -1014.003041 Eh
Sum of electronic and thermal Enthalpies -1014.002097 Eh
Sum of electronic and thermal Free Energies -1014.063211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5376 -0.2033 -0.4214 0.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7742 -100.5163 -99.1835 -13.2975 7.6632 2.6728

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