GENERAL INFO

Title: 000239707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O2S
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: -971.363551548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -2.9066 0.0034 2.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2170 -95.0465 -94.0541 -0.0052 -6.1344 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -971.363552081 Eh
Zero-point correction 0.236028 Eh
Thermal correction to Energy 0.251677 Eh
Thermal correction to Enthalpy 0.252621 Eh
Thermal correction to Gibbs Free Energy 0.190313 Eh
Sum of electronic and zero-point Energies -971.127524 Eh
Sum of electronic and thermal Energies -971.111876 Eh
Sum of electronic and thermal Enthalpies -971.110931 Eh
Sum of electronic and thermal Free Energies -971.173239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -2.9066 -0.0096 2.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2822 -94.4677 -93.9889 0.0262 -6.2905 0.0030

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