GENERAL INFO

Title: 000295709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O3S
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: -1121.70429163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9018 -2.1584 0.6772 2.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7959 -108.8719 -102.0263 -13.9731 3.1639 2.3781

JOB |

Energies

Energy Value Units
SCF Done: -1121.70425669 Eh
Zero-point correction 0.230848 Eh
Thermal correction to Energy 0.248762 Eh
Thermal correction to Enthalpy 0.249706 Eh
Thermal correction to Gibbs Free Energy 0.182525 Eh
Sum of electronic and zero-point Energies -1121.473409 Eh
Sum of electronic and thermal Energies -1121.455494 Eh
Sum of electronic and thermal Enthalpies -1121.454550 Eh
Sum of electronic and thermal Free Energies -1121.521731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6436 2.3335 0.2655 2.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6364 -105.1137 -101.1823 -17.0966 -0.9595 0.1885

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