GENERAL INFO

Title: 000165663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1291.13916381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3055 0.9344 -0.3624 1.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8417 -87.0208 -84.6456 -0.5559 -17.5391 -0.0772

JOB |

Energies

Energy Value Units
SCF Done: -1291.13913923 Eh
Zero-point correction 0.183045 Eh
Thermal correction to Energy 0.199402 Eh
Thermal correction to Enthalpy 0.200346 Eh
Thermal correction to Gibbs Free Energy 0.136040 Eh
Sum of electronic and zero-point Energies -1290.956095 Eh
Sum of electronic and thermal Energies -1290.939737 Eh
Sum of electronic and thermal Enthalpies -1290.938793 Eh
Sum of electronic and thermal Free Energies -1291.003099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1946 0.9820 -0.3094 1.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6986 -87.5518 -91.7200 0.6604 -6.0212 0.3408

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