GENERAL INFO

Title: 000135512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 1 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: -817.930240336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9623 -2.9521 -0.9143 3.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0785 -80.9339 -64.7520 -8.2459 -2.5989 2.7864

JOB |

Energies

Energy Value Units
SCF Done: -817.930211199 Eh
Zero-point correction 0.179645 Eh
Thermal correction to Energy 0.190900 Eh
Thermal correction to Enthalpy 0.191845 Eh
Thermal correction to Gibbs Free Energy 0.140964 Eh
Sum of electronic and zero-point Energies -817.750566 Eh
Sum of electronic and thermal Energies -817.739311 Eh
Sum of electronic and thermal Enthalpies -817.738367 Eh
Sum of electronic and thermal Free Energies -817.789247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1419 -2.8385 1.0579 3.2373

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0203 -81.8737 -63.9616 8.7173 -2.7513 -2.2356

Report data Creative Commons License
This HTML file Creative Commons License