GENERAL INFO

Title: 000008458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8691
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: -1098.71354164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3482 5.1444 1.4762 5.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4871 -87.1324 -90.3898 -3.3722 8.1455 -3.0423

JOB |

Energies

Energy Value Units
SCF Done: -1098.71355514 Eh
Zero-point correction 0.136816 Eh
Thermal correction to Energy 0.151037 Eh
Thermal correction to Enthalpy 0.151981 Eh
Thermal correction to Gibbs Free Energy 0.095334 Eh
Sum of electronic and zero-point Energies -1098.576739 Eh
Sum of electronic and thermal Energies -1098.562518 Eh
Sum of electronic and thermal Enthalpies -1098.561574 Eh
Sum of electronic and thermal Free Energies -1098.618221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0991 5.2829 1.3584 5.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4872 -86.5910 -90.8078 -5.0077 8.3232 -2.4965

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