GENERAL INFO

Title: 000291557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O3S
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: -1043.03692430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7933 3.3746 0.0316 3.4667

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7522 -98.6888 -93.4481 -4.7371 8.5746 1.1054

JOB |

Energies

Energy Value Units
SCF Done: -1043.03687825 Eh
Zero-point correction 0.173887 Eh
Thermal correction to Energy 0.188727 Eh
Thermal correction to Enthalpy 0.189671 Eh
Thermal correction to Gibbs Free Energy 0.130714 Eh
Sum of electronic and zero-point Energies -1042.862991 Eh
Sum of electronic and thermal Energies -1042.848152 Eh
Sum of electronic and thermal Enthalpies -1042.847207 Eh
Sum of electronic and thermal Free Energies -1042.906164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6806 -3.3261 0.7031 3.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8375 -98.7723 -96.1353 3.2294 -3.2406 2.5729

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