GENERAL INFO

Title: 000246529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5N3O2S
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: -981.657912969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7748 -0.3033 0.7112 1.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3979 -80.7664 -83.9745 -11.0899 0.7717 -5.5439

JOB |

Energies

Energy Value Units
SCF Done: -981.657906838 Eh
Zero-point correction 0.116428 Eh
Thermal correction to Energy 0.127744 Eh
Thermal correction to Enthalpy 0.128688 Eh
Thermal correction to Gibbs Free Energy 0.077886 Eh
Sum of electronic and zero-point Energies -981.541479 Eh
Sum of electronic and thermal Energies -981.530163 Eh
Sum of electronic and thermal Enthalpies -981.529219 Eh
Sum of electronic and thermal Free Energies -981.580021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7693 0.2621 -0.7412 1.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0366 -81.3532 -83.2858 10.7545 -1.1570 -5.7364

Report data Creative Commons License
This HTML file Creative Commons License