GENERAL INFO

Title: 000241416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O3S
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: -1157.32006590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0543 -1.0431 1.8031 2.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5332 -101.9416 -109.4132 -0.6535 12.9838 1.0374

JOB |

Energies

Energy Value Units
SCF Done: -1157.32005023 Eh
Zero-point correction 0.192902 Eh
Thermal correction to Energy 0.207818 Eh
Thermal correction to Enthalpy 0.208762 Eh
Thermal correction to Gibbs Free Energy 0.148168 Eh
Sum of electronic and zero-point Energies -1157.127148 Eh
Sum of electronic and thermal Energies -1157.112233 Eh
Sum of electronic and thermal Enthalpies -1157.111288 Eh
Sum of electronic and thermal Free Energies -1157.171882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7848 -1.9203 1.0711 2.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3654 -111.2962 -101.9576 11.6866 0.3856 2.2067

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