GENERAL INFO

Title: 000217650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O2S
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: -930.060685458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3226 -0.7718 -0.0015 1.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2252 -90.2928 -71.3507 7.7829 0.0178 -0.0322

JOB |

Energies

Energy Value Units
SCF Done: -930.060629136 Eh
Zero-point correction 0.171325 Eh
Thermal correction to Energy 0.182235 Eh
Thermal correction to Enthalpy 0.183179 Eh
Thermal correction to Gibbs Free Energy 0.134482 Eh
Sum of electronic and zero-point Energies -929.889304 Eh
Sum of electronic and thermal Energies -929.878394 Eh
Sum of electronic and thermal Enthalpies -929.877450 Eh
Sum of electronic and thermal Free Energies -929.926147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3513 -0.7195 0.0005 1.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5132 -90.9576 -71.3509 -7.4629 0.0001 -0.0028

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