GENERAL INFO

Title: 000187345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 3 O 1 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: -1388.96244066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8584 -0.5835 -3.0916 5.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2383 -108.3136 -115.9552 -13.5531 12.3801 4.1691

JOB |

Energies

Energy Value Units
SCF Done: -1388.96243960 Eh
Zero-point correction 0.279222 Eh
Thermal correction to Energy 0.298430 Eh
Thermal correction to Enthalpy 0.299374 Eh
Thermal correction to Gibbs Free Energy 0.229663 Eh
Sum of electronic and zero-point Energies -1388.683218 Eh
Sum of electronic and thermal Energies -1388.664010 Eh
Sum of electronic and thermal Enthalpies -1388.663066 Eh
Sum of electronic and thermal Free Energies -1388.732776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1853 0.9307 2.3970 5.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5578 -113.6510 -106.2363 17.0944 1.7245 -2.4902

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