GENERAL INFO

Title: 000073941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42908
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: -1098.72778910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0385 2.8249 -4.4475 5.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3849 -95.5034 -87.0201 -3.4386 -15.6887 2.8331

JOB |

Energies

Energy Value Units
SCF Done: -1098.72780964 Eh
Zero-point correction 0.137607 Eh
Thermal correction to Energy 0.151209 Eh
Thermal correction to Enthalpy 0.152153 Eh
Thermal correction to Gibbs Free Energy 0.096719 Eh
Sum of electronic and zero-point Energies -1098.590203 Eh
Sum of electronic and thermal Energies -1098.576601 Eh
Sum of electronic and thermal Enthalpies -1098.575657 Eh
Sum of electronic and thermal Free Energies -1098.631090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 2.7524 4.4930 5.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3679 -95.3993 -87.8016 4.6923 -15.0381 -2.2223

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