GENERAL INFO

Title: 000275708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O4S4
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: -2433.39789520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7429 -3.7574 -4.5149 8.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8768 -156.8525 -160.3444 -14.3316 -16.7609 -5.2994

JOB |

Energies

Energy Value Units
SCF Done: -2433.39795164 Eh
Zero-point correction 0.249244 Eh
Thermal correction to Energy 0.274152 Eh
Thermal correction to Enthalpy 0.275096 Eh
Thermal correction to Gibbs Free Energy 0.188600 Eh
Sum of electronic and zero-point Energies -2433.148708 Eh
Sum of electronic and thermal Energies -2433.123800 Eh
Sum of electronic and thermal Enthalpies -2433.122855 Eh
Sum of electronic and thermal Free Energies -2433.209352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8652 4.1664 1.7330 8.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6760 -146.0424 -153.9499 16.8485 4.7357 -0.4887

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