GENERAL INFO

Title: 000298527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5NO3S
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: -985.434361754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3938 -1.6669 -0.0018 8.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2400 -72.6004 -83.7405 -0.4530 0.0084 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -985.434364790 Eh
Zero-point correction 0.116464 Eh
Thermal correction to Energy 0.127234 Eh
Thermal correction to Enthalpy 0.128178 Eh
Thermal correction to Gibbs Free Energy 0.079591 Eh
Sum of electronic and zero-point Energies -985.317900 Eh
Sum of electronic and thermal Energies -985.307130 Eh
Sum of electronic and thermal Enthalpies -985.306186 Eh
Sum of electronic and thermal Free Energies -985.354774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4198 1.5304 -0.0018 8.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2252 -72.2472 -83.7405 -1.9791 -0.0084 0.0016

Report data Creative Commons License
This HTML file Creative Commons License