GENERAL INFO

Title: 000167129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 4 S 2
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: -1519.49914343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -0.0002 -0.0148 0.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2888 -122.0488 -120.6087 -27.7179 -0.3177 -0.0270

JOB |

Energies

Energy Value Units
SCF Done: -1519.49915100 Eh
Zero-point correction 0.241992 Eh
Thermal correction to Energy 0.262328 Eh
Thermal correction to Enthalpy 0.263272 Eh
Thermal correction to Gibbs Free Energy 0.187446 Eh
Sum of electronic and zero-point Energies -1519.257159 Eh
Sum of electronic and thermal Energies -1519.236823 Eh
Sum of electronic and thermal Enthalpies -1519.235879 Eh
Sum of electronic and thermal Free Energies -1519.311705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.0004 -0.0148 0.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5622 -122.7758 -120.6126 -27.2372 0.0282 0.0061

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