GENERAL INFO

Title: 000160445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102121
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: -1012.86954462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0436 0.8597 0.0000 0.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9950 -93.2683 -113.7950 -3.8671 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1012.86963520 Eh
Zero-point correction 0.204558 Eh
Thermal correction to Energy 0.216552 Eh
Thermal correction to Enthalpy 0.217496 Eh
Thermal correction to Gibbs Free Energy 0.166271 Eh
Sum of electronic and zero-point Energies -1012.665077 Eh
Sum of electronic and thermal Energies -1012.653083 Eh
Sum of electronic and thermal Enthalpies -1012.652139 Eh
Sum of electronic and thermal Free Energies -1012.703364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0188 0.8607 0.0000 0.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5743 -92.4495 -113.7970 -4.0505 0.0001 0.0001

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