GENERAL INFO

Title: 000155527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 S 3
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: -1733.86123874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.3685 0.0010 0.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6893 -110.5536 -127.5756 0.0006 0.4716 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -1733.86123023 Eh
Zero-point correction 0.212471 Eh
Thermal correction to Energy 0.229174 Eh
Thermal correction to Enthalpy 0.230119 Eh
Thermal correction to Gibbs Free Energy 0.165740 Eh
Sum of electronic and zero-point Energies -1733.648759 Eh
Sum of electronic and thermal Energies -1733.632056 Eh
Sum of electronic and thermal Enthalpies -1733.631112 Eh
Sum of electronic and thermal Free Energies -1733.695491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.3685 0.0008 0.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7558 -110.7107 -127.5092 0.0000 -1.3413 -0.0018

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