GENERAL INFO

Title: 000229352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7NO4S
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: -1023.66145924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6159 2.9415 2.9071 4.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7274 -83.4907 -85.1056 -3.6430 12.9573 -4.4447

JOB |

Energies

Energy Value Units
SCF Done: -1023.66146587 Eh
Zero-point correction 0.134595 Eh
Thermal correction to Energy 0.147717 Eh
Thermal correction to Enthalpy 0.148661 Eh
Thermal correction to Gibbs Free Energy 0.093997 Eh
Sum of electronic and zero-point Energies -1023.526871 Eh
Sum of electronic and thermal Energies -1023.513749 Eh
Sum of electronic and thermal Enthalpies -1023.512805 Eh
Sum of electronic and thermal Free Energies -1023.567469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6253 2.7658 3.0663 4.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5998 -83.0489 -86.1500 -4.8562 11.9912 -3.8335

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