GENERAL INFO

Title: 000259521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14OS
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: -1128.43930284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3348 -2.6030 0.5054 2.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5978 -97.4100 -125.1077 0.2046 4.5581 4.0691

JOB |

Energies

Energy Value Units
SCF Done: -1128.43933693 Eh
Zero-point correction 0.256815 Eh
Thermal correction to Energy 0.272946 Eh
Thermal correction to Enthalpy 0.273890 Eh
Thermal correction to Gibbs Free Energy 0.211069 Eh
Sum of electronic and zero-point Energies -1128.182522 Eh
Sum of electronic and thermal Energies -1128.166391 Eh
Sum of electronic and thermal Enthalpies -1128.165447 Eh
Sum of electronic and thermal Free Energies -1128.228268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1809 2.6519 0.6193 2.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1997 -96.3972 -125.5303 0.6036 -3.9422 -3.2653

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