GENERAL INFO

Title: 000237921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144073
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: -1043.22232361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7634 6.3548 1.3744 6.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5051 -96.7501 -89.7365 9.5590 3.2573 -2.1590

JOB |

Energies

Energy Value Units
SCF Done: -1043.22232784 Eh
Zero-point correction 0.176627 Eh
Thermal correction to Energy 0.191322 Eh
Thermal correction to Enthalpy 0.192266 Eh
Thermal correction to Gibbs Free Energy 0.131968 Eh
Sum of electronic and zero-point Energies -1043.045701 Eh
Sum of electronic and thermal Energies -1043.031006 Eh
Sum of electronic and thermal Enthalpies -1043.030062 Eh
Sum of electronic and thermal Free Energies -1043.090360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6383 -6.5152 0.0294 6.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2952 -100.5601 -89.2442 -11.0806 -0.0371 -0.0034

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