GENERAL INFO

Title: 000295777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186786
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: -793.310251126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5604 1.4288 0.0556 1.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8121 -60.1723 -65.6244 -16.9789 -0.8018 0.4149

JOB |

Energies

Energy Value Units
SCF Done: -793.310272915 Eh
Zero-point correction 0.100949 Eh
Thermal correction to Energy 0.110417 Eh
Thermal correction to Enthalpy 0.111362 Eh
Thermal correction to Gibbs Free Energy 0.065449 Eh
Sum of electronic and zero-point Energies -793.209324 Eh
Sum of electronic and thermal Energies -793.199855 Eh
Sum of electronic and thermal Enthalpies -793.198911 Eh
Sum of electronic and thermal Free Energies -793.244824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3513 1.4952 0.0091 1.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0211 -65.1694 -65.6560 19.0016 -0.0012 -0.0057

Report data Creative Commons License
This HTML file Creative Commons License