GENERAL INFO

Title: 000239470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3S2
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: -1193.74053004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6192 -1.8379 0.1308 1.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5194 -84.6824 -83.7679 6.6918 -1.3140 -0.0170

JOB |

Energies

Energy Value Units
SCF Done: -1193.74055317 Eh
Zero-point correction 0.147659 Eh
Thermal correction to Energy 0.160381 Eh
Thermal correction to Enthalpy 0.161325 Eh
Thermal correction to Gibbs Free Energy 0.107595 Eh
Sum of electronic and zero-point Energies -1193.592894 Eh
Sum of electronic and thermal Energies -1193.580172 Eh
Sum of electronic and thermal Enthalpies -1193.579228 Eh
Sum of electronic and thermal Free Energies -1193.632958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5798 1.1323 0.0109 1.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0075 -52.8287 -83.8020 -2.5878 0.0012 -0.0192

Report data Creative Commons License
This HTML file Creative Commons License