GENERAL INFO

Title: 000241169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14O4S4
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: -2128.91668219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0002 0.1303 0.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8395 -120.1115 -108.1324 -34.5347 -0.0287 -0.0102

JOB |

Energies

Energy Value Units
SCF Done: -2128.91666774 Eh
Zero-point correction 0.201970 Eh
Thermal correction to Energy 0.222451 Eh
Thermal correction to Enthalpy 0.223395 Eh
Thermal correction to Gibbs Free Energy 0.146386 Eh
Sum of electronic and zero-point Energies -2128.714698 Eh
Sum of electronic and thermal Energies -2128.694217 Eh
Sum of electronic and thermal Enthalpies -2128.693273 Eh
Sum of electronic and thermal Free Energies -2128.770282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.1301 0.0002 0.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2117 -108.1380 -114.7409 0.0014 -31.8557 0.0006

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