GENERAL INFO

Title: 000227135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2S4
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: -2015.27669990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0249 0.3238 -0.0344 0.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1937 -120.3051 -113.6283 -0.0401 -0.0704 1.0403

JOB |

Energies

Energy Value Units
SCF Done: -2015.27673970 Eh
Zero-point correction 0.239214 Eh
Thermal correction to Energy 0.255430 Eh
Thermal correction to Enthalpy 0.256375 Eh
Thermal correction to Gibbs Free Energy 0.193015 Eh
Sum of electronic and zero-point Energies -2015.037526 Eh
Sum of electronic and thermal Energies -2015.021309 Eh
Sum of electronic and thermal Enthalpies -2015.020365 Eh
Sum of electronic and thermal Free Energies -2015.083725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0173 -0.3259 0.0160 0.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1593 -120.4406 -113.4988 0.0285 0.3757 -0.0170

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