GENERAL INFO

Title: 000165879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 1 O 7 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: -1209.73119299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3236 4.9875 0.0141 5.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0817 -79.6817 -95.1084 -8.7698 -4.4424 7.8543

JOB |

Energies

Energy Value Units
SCF Done: -1209.73115331 Eh
Zero-point correction 0.115379 Eh
Thermal correction to Energy 0.130835 Eh
Thermal correction to Enthalpy 0.131779 Eh
Thermal correction to Gibbs Free Energy 0.070396 Eh
Sum of electronic and zero-point Energies -1209.615775 Eh
Sum of electronic and thermal Energies -1209.600318 Eh
Sum of electronic and thermal Enthalpies -1209.599374 Eh
Sum of electronic and thermal Free Energies -1209.660758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1252 4.9363 -0.9960 5.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2606 -76.0742 -97.6529 -8.3453 0.1127 4.6469

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