GENERAL INFO

Title: 000066821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 O 4 S 1
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: -1024.84056965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0420 -0.0229 0.9059 7.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5983 -74.4294 -88.5953 -1.1393 10.5032 -1.9956

JOB |

Energies

Energy Value Units
SCF Done: -1024.84057058 Eh
Zero-point correction 0.156727 Eh
Thermal correction to Energy 0.170801 Eh
Thermal correction to Enthalpy 0.171745 Eh
Thermal correction to Gibbs Free Energy 0.115870 Eh
Sum of electronic and zero-point Energies -1024.683844 Eh
Sum of electronic and thermal Energies -1024.669769 Eh
Sum of electronic and thermal Enthalpies -1024.668825 Eh
Sum of electronic and thermal Free Energies -1024.724700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9518 0.2216 1.4237 7.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2978 -74.2930 -90.1289 -3.3158 -8.5517 -0.1215

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