GENERAL INFO

Title: 000072560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45816
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: -1061.69753737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3439 1.6238 1.1783 3.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1860 -100.2897 -97.7543 -4.0204 -5.8880 -0.0191

JOB |

Energies

Energy Value Units
SCF Done: -1061.69751539 Eh
Zero-point correction 0.140619 Eh
Thermal correction to Energy 0.153293 Eh
Thermal correction to Enthalpy 0.154237 Eh
Thermal correction to Gibbs Free Energy 0.100906 Eh
Sum of electronic and zero-point Energies -1061.556896 Eh
Sum of electronic and thermal Energies -1061.544223 Eh
Sum of electronic and thermal Enthalpies -1061.543278 Eh
Sum of electronic and thermal Free Energies -1061.596609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4868 1.4038 1.0396 3.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8593 -98.6377 -97.7447 -7.3667 -5.3514 0.8770

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