GENERAL INFO

Title: 000219304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O2S
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: -1164.36057890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.5453 0.0003 6.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9310 -113.1203 -120.5706 -0.0001 -0.0043 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1164.36057889 Eh
Zero-point correction 0.231019 Eh
Thermal correction to Energy 0.247665 Eh
Thermal correction to Enthalpy 0.248609 Eh
Thermal correction to Gibbs Free Energy 0.186151 Eh
Sum of electronic and zero-point Energies -1164.129560 Eh
Sum of electronic and thermal Energies -1164.112914 Eh
Sum of electronic and thermal Enthalpies -1164.111970 Eh
Sum of electronic and thermal Free Energies -1164.174428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.5453 0.0002 6.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9309 -111.7211 -120.5706 0.0000 0.0043 0.0011

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