GENERAL INFO

Title: 000012526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 2 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: -1369.67536835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0053 3.2396 -0.0265 3.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2004 -92.9181 -99.9565 -0.0482 -6.6783 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -1369.67536292 Eh
Zero-point correction 0.240955 Eh
Thermal correction to Energy 0.259237 Eh
Thermal correction to Enthalpy 0.260181 Eh
Thermal correction to Gibbs Free Energy 0.189296 Eh
Sum of electronic and zero-point Energies -1369.434408 Eh
Sum of electronic and thermal Energies -1369.416126 Eh
Sum of electronic and thermal Enthalpies -1369.415182 Eh
Sum of electronic and thermal Free Energies -1369.486067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 3.2396 0.0187 3.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3998 -93.1897 -99.7576 0.0405 -6.0293 -0.0108

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