GENERAL INFO

Title: 000019151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 5 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: -1098.83372213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6976 2.4508 -1.2401 5.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5510 -74.8058 -92.8592 -3.2945 -9.0805 2.4005

JOB |

Energies

Energy Value Units
SCF Done: -1098.83371897 Eh
Zero-point correction 0.139483 Eh
Thermal correction to Energy 0.153344 Eh
Thermal correction to Enthalpy 0.154288 Eh
Thermal correction to Gibbs Free Energy 0.098424 Eh
Sum of electronic and zero-point Energies -1098.694236 Eh
Sum of electronic and thermal Energies -1098.680375 Eh
Sum of electronic and thermal Enthalpies -1098.679431 Eh
Sum of electronic and thermal Free Energies -1098.735295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6496 2.4326 1.4406 5.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9093 -74.6954 -93.4904 4.0644 -8.6033 -1.8746

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