GENERAL INFO

Title: 000165251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103895
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: -1052.13453045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3515 -1.2906 -0.0001 1.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3130 -98.8384 -119.8313 0.3262 0.0000 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1052.13453050 Eh
Zero-point correction 0.232138 Eh
Thermal correction to Energy 0.245822 Eh
Thermal correction to Enthalpy 0.246767 Eh
Thermal correction to Gibbs Free Energy 0.192147 Eh
Sum of electronic and zero-point Energies -1051.902392 Eh
Sum of electronic and thermal Energies -1051.888708 Eh
Sum of electronic and thermal Enthalpies -1051.887764 Eh
Sum of electronic and thermal Free Energies -1051.942383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4031 1.2754 0.0001 1.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2631 -98.5913 -119.8310 -0.1579 0.0000 0.0008

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