GENERAL INFO

Title: 000276870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174391
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: -1043.21723953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6815 2.9721 0.1249 5.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9142 -90.5571 -88.8518 2.6407 -0.1111 0.1500

JOB |

Energies

Energy Value Units
SCF Done: -1043.21723536 Eh
Zero-point correction 0.176560 Eh
Thermal correction to Energy 0.191219 Eh
Thermal correction to Enthalpy 0.192163 Eh
Thermal correction to Gibbs Free Energy 0.131335 Eh
Sum of electronic and zero-point Energies -1043.040676 Eh
Sum of electronic and thermal Energies -1043.026017 Eh
Sum of electronic and thermal Enthalpies -1043.025072 Eh
Sum of electronic and thermal Free Energies -1043.085900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7543 2.8570 0.0053 5.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4616 -89.8500 -88.8597 -2.5209 0.0427 -0.0535

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