GENERAL INFO

Title: 000253897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14S
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: -977.157340656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7869 -1.5188 -0.8185 1.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1917 -97.6775 -103.8440 -4.0340 4.2631 0.7101

JOB |

Energies

Energy Value Units
SCF Done: -977.157365800 Eh
Zero-point correction 0.238519 Eh
Thermal correction to Energy 0.252795 Eh
Thermal correction to Enthalpy 0.253739 Eh
Thermal correction to Gibbs Free Energy 0.194702 Eh
Sum of electronic and zero-point Energies -976.918847 Eh
Sum of electronic and thermal Energies -976.904571 Eh
Sum of electronic and thermal Enthalpies -976.903627 Eh
Sum of electronic and thermal Free Energies -976.962664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7484 1.7426 0.0229 1.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9020 -98.1912 -103.4274 -1.6869 -4.5361 2.2220

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