GENERAL INFO

Title: 000221142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2OS
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: -857.247788495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4521 1.4698 0.7617 3.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1092 -80.9862 -73.9417 -7.0081 -0.0516 -2.2408

JOB |

Energies

Energy Value Units
SCF Done: -857.247723858 Eh
Zero-point correction 0.208956 Eh
Thermal correction to Energy 0.221324 Eh
Thermal correction to Enthalpy 0.222268 Eh
Thermal correction to Gibbs Free Energy 0.169373 Eh
Sum of electronic and zero-point Energies -857.038768 Eh
Sum of electronic and thermal Energies -857.026400 Eh
Sum of electronic and thermal Enthalpies -857.025455 Eh
Sum of electronic and thermal Free Energies -857.078351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2637 -1.8260 -0.8200 3.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7576 -81.7258 -75.0623 2.8321 2.9064 -3.7445

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