GENERAL INFO

Title: 000229804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7NO4S
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: -1023.70502729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7398 -3.8316 2.4711 6.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3731 -83.6872 -83.2676 -4.5183 4.0402 2.0164

JOB |

Energies

Energy Value Units
SCF Done: -1023.70502476 Eh
Zero-point correction 0.134928 Eh
Thermal correction to Energy 0.148013 Eh
Thermal correction to Enthalpy 0.148957 Eh
Thermal correction to Gibbs Free Energy 0.092622 Eh
Sum of electronic and zero-point Energies -1023.570097 Eh
Sum of electronic and thermal Energies -1023.557012 Eh
Sum of electronic and thermal Enthalpies -1023.556067 Eh
Sum of electronic and thermal Free Energies -1023.612403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9764 4.2789 0.4213 6.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4318 -84.9783 -81.4505 8.0331 -0.2184 -0.3892

Report data Creative Commons License
This HTML file Creative Commons License