GENERAL INFO

Title: 000227998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12S4
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: -1789.34503696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0099 0.2673 -2.0010 2.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3469 -89.0009 -89.5099 -1.4242 -0.7352 0.1606

JOB |

Energies

Energy Value Units
SCF Done: -1789.34511448 Eh
Zero-point correction 0.154062 Eh
Thermal correction to Energy 0.167317 Eh
Thermal correction to Enthalpy 0.168261 Eh
Thermal correction to Gibbs Free Energy 0.113452 Eh
Sum of electronic and zero-point Energies -1789.191052 Eh
Sum of electronic and thermal Energies -1789.177798 Eh
Sum of electronic and thermal Enthalpies -1789.176854 Eh
Sum of electronic and thermal Free Energies -1789.231662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0261 0.8459 -1.8336 2.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5421 -88.9006 -89.5597 -0.7366 -0.9457 0.3333

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