GENERAL INFO

Title: 000275474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO5S2
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: -1572.92224277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2699 0.1063 0.5303 4.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3996 -121.5947 -116.5832 2.3127 0.4161 1.5565

JOB |

Energies

Energy Value Units
SCF Done: -1572.92227159 Eh
Zero-point correction 0.151649 Eh
Thermal correction to Energy 0.168406 Eh
Thermal correction to Enthalpy 0.169350 Eh
Thermal correction to Gibbs Free Energy 0.105569 Eh
Sum of electronic and zero-point Energies -1572.770622 Eh
Sum of electronic and thermal Energies -1572.753866 Eh
Sum of electronic and thermal Enthalpies -1572.752921 Eh
Sum of electronic and thermal Free Energies -1572.816703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2075 -0.7293 -0.5332 4.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6058 -119.9950 -117.0048 -7.4367 0.1495 1.9232

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