GENERAL INFO

Title: 000021586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 5 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: -940.745480488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7853 2.9640 0.0004 3.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3071 -69.5668 -82.0852 -19.5238 0.0024 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -940.745481988 Eh
Zero-point correction 0.118841 Eh
Thermal correction to Energy 0.129857 Eh
Thermal correction to Enthalpy 0.130801 Eh
Thermal correction to Gibbs Free Energy 0.079559 Eh
Sum of electronic and zero-point Energies -940.626641 Eh
Sum of electronic and thermal Energies -940.615625 Eh
Sum of electronic and thermal Enthalpies -940.614681 Eh
Sum of electronic and thermal Free Energies -940.665923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8209 -2.9543 0.0004 3.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5610 -70.6045 -82.0853 -20.5339 -0.0024 0.0001

Report data Creative Commons License
This HTML file Creative Commons License