GENERAL INFO

Title: 000185369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -936.634234895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0381 0.6217 0.0020 1.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9250 -91.2303 -93.1749 0.5749 0.0583 0.0526

JOB |

Energies

Energy Value Units
SCF Done: -936.634233864 Eh
Zero-point correction 0.186519 Eh
Thermal correction to Energy 0.199383 Eh
Thermal correction to Enthalpy 0.200327 Eh
Thermal correction to Gibbs Free Energy 0.145384 Eh
Sum of electronic and zero-point Energies -936.447714 Eh
Sum of electronic and thermal Energies -936.434851 Eh
Sum of electronic and thermal Enthalpies -936.433907 Eh
Sum of electronic and thermal Free Energies -936.488849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0357 0.6257 0.0079 1.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8289 -91.1584 -93.1761 -0.4182 -0.0184 0.0056

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