GENERAL INFO

Title: 000210794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126859
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: -1121.52708276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5938 6.1252 -0.3405 8.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4855 -123.4281 -93.8158 -10.5589 0.5635 1.0877

JOB |

Energies

Energy Value Units
SCF Done: -1121.52707176 Eh
Zero-point correction 0.233776 Eh
Thermal correction to Energy 0.249618 Eh
Thermal correction to Enthalpy 0.250562 Eh
Thermal correction to Gibbs Free Energy 0.189765 Eh
Sum of electronic and zero-point Energies -1121.293296 Eh
Sum of electronic and thermal Energies -1121.277454 Eh
Sum of electronic and thermal Enthalpies -1121.276509 Eh
Sum of electronic and thermal Free Energies -1121.337307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5717 -6.1547 -0.0386 8.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3906 -122.6018 -93.7774 -11.7524 0.0352 -0.1670

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