GENERAL INFO

Title: 000225772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO4S
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: -1062.92065402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2803 -2.2686 -2.0918 3.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6745 -84.3116 -94.1496 -1.6860 14.8629 -6.7189

JOB |

Energies

Energy Value Units
SCF Done: -1062.92063556 Eh
Zero-point correction 0.161816 Eh
Thermal correction to Energy 0.176465 Eh
Thermal correction to Enthalpy 0.177410 Eh
Thermal correction to Gibbs Free Energy 0.118357 Eh
Sum of electronic and zero-point Energies -1062.758820 Eh
Sum of electronic and thermal Energies -1062.744170 Eh
Sum of electronic and thermal Enthalpies -1062.743226 Eh
Sum of electronic and thermal Free Energies -1062.802279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5265 0.8781 -2.8388 3.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1856 -80.3236 -95.9034 -9.3747 -12.4562 0.6348

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