GENERAL INFO

Title: 000299063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O2S2
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: -1521.86088568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -0.6379 -0.1488 0.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7718 -125.1359 -118.9198 -1.5042 4.6515 -1.7016

JOB |

Energies

Energy Value Units
SCF Done: -1521.86091204 Eh
Zero-point correction 0.261943 Eh
Thermal correction to Energy 0.283035 Eh
Thermal correction to Enthalpy 0.283979 Eh
Thermal correction to Gibbs Free Energy 0.208503 Eh
Sum of electronic and zero-point Energies -1521.598969 Eh
Sum of electronic and thermal Energies -1521.577877 Eh
Sum of electronic and thermal Enthalpies -1521.576933 Eh
Sum of electronic and thermal Free Energies -1521.652409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0066 0.6549 -0.0029 0.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2286 -125.4971 -118.0314 -0.0479 -7.2841 0.0147

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