GENERAL INFO

Title: 000148831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1012.87164685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0461 -0.8184 0.0001 0.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3571 -92.4357 -113.7642 3.0188 0.0003 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1012.87165201 Eh
Zero-point correction 0.204649 Eh
Thermal correction to Energy 0.216666 Eh
Thermal correction to Enthalpy 0.217610 Eh
Thermal correction to Gibbs Free Energy 0.166354 Eh
Sum of electronic and zero-point Energies -1012.667003 Eh
Sum of electronic and thermal Energies -1012.654986 Eh
Sum of electronic and thermal Enthalpies -1012.654042 Eh
Sum of electronic and thermal Free Energies -1012.705298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0943 0.8140 0.0001 0.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6868 -91.8803 -113.7656 3.1503 -0.0005 0.0029

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