GENERAL INFO

Title: 000224668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O2S
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: -1045.42518971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3330 4.3545 1.2463 5.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8683 -96.5049 -95.3371 8.0458 5.9177 5.9177

JOB |

Energies

Energy Value Units
SCF Done: -1045.42517960 Eh
Zero-point correction 0.207946 Eh
Thermal correction to Energy 0.222370 Eh
Thermal correction to Enthalpy 0.223314 Eh
Thermal correction to Gibbs Free Energy 0.165079 Eh
Sum of electronic and zero-point Energies -1045.217233 Eh
Sum of electronic and thermal Energies -1045.202810 Eh
Sum of electronic and thermal Enthalpies -1045.201866 Eh
Sum of electronic and thermal Free Energies -1045.260101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1731 -4.6187 -0.4758 5.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9363 -93.2866 -97.4464 -9.1347 -3.2989 5.4520

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