GENERAL INFO

Title: 000222674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N2O2S
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: -933.409311573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2108 -0.7790 -3.0582 3.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1151 -83.5795 -84.4068 -2.0400 -8.8666 -0.2203

JOB |

Energies

Energy Value Units
SCF Done: -933.409352643 Eh
Zero-point correction 0.232606 Eh
Thermal correction to Energy 0.246919 Eh
Thermal correction to Enthalpy 0.247863 Eh
Thermal correction to Gibbs Free Energy 0.191266 Eh
Sum of electronic and zero-point Energies -933.176747 Eh
Sum of electronic and thermal Energies -933.162434 Eh
Sum of electronic and thermal Enthalpies -933.161490 Eh
Sum of electronic and thermal Free Energies -933.218087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 -0.0842 3.1618 3.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9434 -83.5188 -86.8916 0.2626 -8.0747 -0.0837

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