GENERAL INFO

Title: 000118791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 O 3 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: -1003.80741379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2777 3.1452 -4.4056 5.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9460 -91.5952 -82.7942 -1.7299 11.8340 2.9217

JOB |

Energies

Energy Value Units
SCF Done: -1003.80743615 Eh
Zero-point correction 0.147523 Eh
Thermal correction to Energy 0.160709 Eh
Thermal correction to Enthalpy 0.161653 Eh
Thermal correction to Gibbs Free Energy 0.107140 Eh
Sum of electronic and zero-point Energies -1003.659914 Eh
Sum of electronic and thermal Energies -1003.646727 Eh
Sum of electronic and thermal Enthalpies -1003.645783 Eh
Sum of electronic and thermal Free Energies -1003.700296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1259 -2.8753 -4.5930 5.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8565 -90.5226 -84.7855 -1.4629 -9.9681 -2.8339

Report data Creative Commons License
This HTML file Creative Commons License