GENERAL INFO

Title: 000278169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177163
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: -1121.73653077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3640 -0.7548 1.8449 3.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4266 -96.7774 -105.2839 -21.5066 10.7719 -1.6534

JOB |

Energies

Energy Value Units
SCF Done: -1121.73644120 Eh
Zero-point correction 0.235268 Eh
Thermal correction to Energy 0.251401 Eh
Thermal correction to Enthalpy 0.252345 Eh
Thermal correction to Gibbs Free Energy 0.188884 Eh
Sum of electronic and zero-point Energies -1121.501173 Eh
Sum of electronic and thermal Energies -1121.485040 Eh
Sum of electronic and thermal Enthalpies -1121.484096 Eh
Sum of electronic and thermal Free Energies -1121.547557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3672 0.4569 -1.9363 3.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5893 -98.3562 -104.0175 20.1024 -13.9673 -2.7358

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