GENERAL INFO

Title: 000113323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87655
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: -1098.71353668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6228 -1.3650 -1.3874 2.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1926 -86.0713 -90.4380 -5.4852 -9.0708 0.8694

JOB |

Energies

Energy Value Units
SCF Done: -1098.71353272 Eh
Zero-point correction 0.136929 Eh
Thermal correction to Energy 0.151147 Eh
Thermal correction to Enthalpy 0.152091 Eh
Thermal correction to Gibbs Free Energy 0.095364 Eh
Sum of electronic and zero-point Energies -1098.576603 Eh
Sum of electronic and thermal Energies -1098.562386 Eh
Sum of electronic and thermal Enthalpies -1098.561442 Eh
Sum of electronic and thermal Free Energies -1098.618169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6123 1.4578 1.3024 2.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8996 -85.6225 -90.9224 4.8518 8.9221 0.8520

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