GENERAL INFO

Title: 000150064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100188
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: -1052.13521983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6869 -1.0788 0.0181 1.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1906 -99.7721 -119.7986 -0.2130 -0.1025 -0.3713

JOB |

Energies

Energy Value Units
SCF Done: -1052.13521622 Eh
Zero-point correction 0.231675 Eh
Thermal correction to Energy 0.245640 Eh
Thermal correction to Enthalpy 0.246584 Eh
Thermal correction to Gibbs Free Energy 0.190631 Eh
Sum of electronic and zero-point Energies -1051.903541 Eh
Sum of electronic and thermal Energies -1051.889577 Eh
Sum of electronic and thermal Enthalpies -1051.888632 Eh
Sum of electronic and thermal Free Energies -1051.944585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7031 1.0684 0.0004 1.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2923 -99.4956 -119.8060 -0.0607 -0.0016 0.0017

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