GENERAL INFO

Title: 000240564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O2S2
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: -1327.81090540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5745 2.8454 -3.3031 7.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5668 -92.3975 -91.8705 6.0736 -12.5121 -4.0932

JOB |

Energies

Energy Value Units
SCF Done: -1327.81089142 Eh
Zero-point correction 0.163618 Eh
Thermal correction to Energy 0.179060 Eh
Thermal correction to Enthalpy 0.180004 Eh
Thermal correction to Gibbs Free Energy 0.119575 Eh
Sum of electronic and zero-point Energies -1327.647273 Eh
Sum of electronic and thermal Energies -1327.631832 Eh
Sum of electronic and thermal Enthalpies -1327.630888 Eh
Sum of electronic and thermal Free Energies -1327.691317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2471 -3.9865 -2.5803 7.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9808 -85.4144 -97.7335 8.1405 9.5335 2.4728

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