GENERAL INFO

Title: 000158427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97069
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: -1052.13105699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0212 -0.3978 0.0001 0.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3641 -99.0827 -119.8070 1.8673 -0.0039 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1052.13109694 Eh
Zero-point correction 0.231884 Eh
Thermal correction to Energy 0.245798 Eh
Thermal correction to Enthalpy 0.246742 Eh
Thermal correction to Gibbs Free Energy 0.190794 Eh
Sum of electronic and zero-point Energies -1051.899213 Eh
Sum of electronic and thermal Energies -1051.885299 Eh
Sum of electronic and thermal Enthalpies -1051.884355 Eh
Sum of electronic and thermal Free Energies -1051.940303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0465 0.3956 0.0001 0.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6135 -98.7108 -119.8074 2.2046 0.0038 0.0016

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