GENERAL INFO

Title: 000150075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 S 1
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: -1052.12811194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9009 -0.5548 -0.0008 1.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2874 -99.9961 -119.8344 3.9612 -0.0012 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1052.12814730 Eh
Zero-point correction 0.232092 Eh
Thermal correction to Energy 0.244957 Eh
Thermal correction to Enthalpy 0.245901 Eh
Thermal correction to Gibbs Free Energy 0.193345 Eh
Sum of electronic and zero-point Energies -1051.896056 Eh
Sum of electronic and thermal Energies -1051.883190 Eh
Sum of electronic and thermal Enthalpies -1051.882246 Eh
Sum of electronic and thermal Free Energies -1051.934802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9248 0.5142 0.0008 1.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4998 -99.4694 -119.8346 -4.1045 0.0012 -0.0015

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