GENERAL INFO

Title: 000165249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103900
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: -1052.13575758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6999 -0.8006 0.0193 1.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4427 -99.7609 -119.8018 -0.9175 0.0144 -0.4844

JOB |

Energies

Energy Value Units
SCF Done: -1052.13574995 Eh
Zero-point correction 0.231689 Eh
Thermal correction to Energy 0.245590 Eh
Thermal correction to Enthalpy 0.246534 Eh
Thermal correction to Gibbs Free Energy 0.191051 Eh
Sum of electronic and zero-point Energies -1051.904061 Eh
Sum of electronic and thermal Energies -1051.890160 Eh
Sum of electronic and thermal Enthalpies -1051.889216 Eh
Sum of electronic and thermal Free Energies -1051.944699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7112 0.7911 -0.0002 1.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4591 -99.5078 -119.8136 -0.9729 0.0063 0.0012

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