GENERAL INFO

Title: 000112988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 2 S 2
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: -1536.52130885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0897 0.6269 6.4428 7.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9794 -120.9466 -134.0501 -2.3826 -8.4340 9.6873

JOB |

Energies

Energy Value Units
SCF Done: -1536.52126423 Eh
Zero-point correction 0.226857 Eh
Thermal correction to Energy 0.246000 Eh
Thermal correction to Enthalpy 0.246944 Eh
Thermal correction to Gibbs Free Energy 0.176003 Eh
Sum of electronic and zero-point Energies -1536.294407 Eh
Sum of electronic and thermal Energies -1536.275265 Eh
Sum of electronic and thermal Enthalpies -1536.274320 Eh
Sum of electronic and thermal Free Energies -1536.345261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5281 5.5110 -2.9397 7.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1347 -114.7260 -131.0222 9.5871 -7.0383 7.1331

Report data Creative Commons License
This HTML file Creative Commons License