GENERAL INFO

Title: 000137423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -1465.12568593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -4.2317 0.6071 4.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8618 -81.3747 -84.8729 0.0003 -0.0006 -1.1539

JOB |

Energies

Energy Value Units
SCF Done: -1465.12570680 Eh
Zero-point correction 0.129073 Eh
Thermal correction to Energy 0.140401 Eh
Thermal correction to Enthalpy 0.141345 Eh
Thermal correction to Gibbs Free Energy 0.091203 Eh
Sum of electronic and zero-point Energies -1464.996634 Eh
Sum of electronic and thermal Energies -1464.985306 Eh
Sum of electronic and thermal Enthalpies -1464.984362 Eh
Sum of electronic and thermal Free Energies -1465.034504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.2754 -0.0003 4.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8617 -76.8581 -85.1269 0.0001 0.0000 0.0081

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