GENERAL INFO

Title: 000267500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N3S
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: -793.302986927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1902 0.7690 0.5200 6.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4529 -68.7279 -65.8347 7.5918 0.4443 -0.8685

JOB |

Energies

Energy Value Units
SCF Done: -793.302996871 Eh
Zero-point correction 0.100393 Eh
Thermal correction to Energy 0.109219 Eh
Thermal correction to Enthalpy 0.110164 Eh
Thermal correction to Gibbs Free Energy 0.065453 Eh
Sum of electronic and zero-point Energies -793.202604 Eh
Sum of electronic and thermal Energies -793.193777 Eh
Sum of electronic and thermal Enthalpies -793.192833 Eh
Sum of electronic and thermal Free Energies -793.237544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1885 -0.9378 0.0031 6.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2748 -69.2967 -65.7188 7.7779 -0.0257 0.0147

Report data Creative Commons License
This HTML file Creative Commons License