GENERAL INFO

Title: 000234936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N2O4S2
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: -1442.27753345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0042 -0.0002 0.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0186 -106.6993 -100.1778 0.0109 -27.9452 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1442.27742205 Eh
Zero-point correction 0.210569 Eh
Thermal correction to Energy 0.227899 Eh
Thermal correction to Enthalpy 0.228843 Eh
Thermal correction to Gibbs Free Energy 0.164952 Eh
Sum of electronic and zero-point Energies -1442.066853 Eh
Sum of electronic and thermal Energies -1442.049523 Eh
Sum of electronic and thermal Enthalpies -1442.048579 Eh
Sum of electronic and thermal Free Energies -1442.112470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0042 -0.0002 0.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7681 -106.7001 -105.4305 0.0064 26.8510 0.0020

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