GENERAL INFO

Title: 000281341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N7O2S2
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: -1790.75046493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5452 4.9312 -3.2373 5.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8509 -166.5355 -146.4123 36.0068 14.9435 2.2239

JOB |

Energies

Energy Value Units
SCF Done: -1790.75044341 Eh
Zero-point correction 0.201129 Eh
Thermal correction to Energy 0.224167 Eh
Thermal correction to Enthalpy 0.225111 Eh
Thermal correction to Gibbs Free Energy 0.143693 Eh
Sum of electronic and zero-point Energies -1790.549314 Eh
Sum of electronic and thermal Energies -1790.526276 Eh
Sum of electronic and thermal Enthalpies -1790.525332 Eh
Sum of electronic and thermal Free Energies -1790.606750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3200 4.6559 3.6493 5.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0975 -168.0637 -145.5827 -35.3505 13.2779 -3.0508

Report data Creative Commons License
This HTML file Creative Commons License