GENERAL INFO

Title: 000010258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -1061.78172637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9103 3.5333 -0.4156 5.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7760 -78.7696 -98.2858 -6.2239 6.0519 0.6632

JOB |

Energies

Energy Value Units
SCF Done: -1061.78172295 Eh
Zero-point correction 0.140641 Eh
Thermal correction to Energy 0.153981 Eh
Thermal correction to Enthalpy 0.154925 Eh
Thermal correction to Gibbs Free Energy 0.099460 Eh
Sum of electronic and zero-point Energies -1061.641082 Eh
Sum of electronic and thermal Energies -1061.627742 Eh
Sum of electronic and thermal Enthalpies -1061.626798 Eh
Sum of electronic and thermal Free Energies -1061.682263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7377 -3.4575 -1.4200 5.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5837 -79.7122 -95.9737 -1.8624 -7.5096 5.5479

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