GENERAL INFO

Title: 000247686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O2S2
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: -1446.97341748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.8346 -0.0024 1.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8454 -115.5656 -112.4413 0.0000 -4.7951 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1446.97343186 Eh
Zero-point correction 0.276649 Eh
Thermal correction to Energy 0.295410 Eh
Thermal correction to Enthalpy 0.296354 Eh
Thermal correction to Gibbs Free Energy 0.226768 Eh
Sum of electronic and zero-point Energies -1446.696782 Eh
Sum of electronic and thermal Energies -1446.678022 Eh
Sum of electronic and thermal Enthalpies -1446.677078 Eh
Sum of electronic and thermal Free Energies -1446.746664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.8343 0.0016 1.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4791 -116.6929 -111.8058 -0.0010 5.1157 0.0014

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