GENERAL INFO

Title: 000122842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1735.09456042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.3549 0.0056 2.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9666 -118.4096 -129.7802 0.0037 -0.1400 0.0253

JOB |

Energies

Energy Value Units
SCF Done: -1735.09456177 Eh
Zero-point correction 0.237623 Eh
Thermal correction to Energy 0.255121 Eh
Thermal correction to Enthalpy 0.256065 Eh
Thermal correction to Gibbs Free Energy 0.186154 Eh
Sum of electronic and zero-point Energies -1734.856938 Eh
Sum of electronic and thermal Energies -1734.839441 Eh
Sum of electronic and thermal Enthalpies -1734.838497 Eh
Sum of electronic and thermal Free Energies -1734.908408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -2.3550 -0.0001 2.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9733 -116.1745 -129.7735 0.0002 -0.4743 0.0001

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