GENERAL INFO

Title: 000171051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 4 O 6 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: -2011.06917634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6358 -0.7733 -7.0525 7.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2156 -197.5214 -177.8586 2.0934 30.8191 -7.3936

JOB |

Energies

Energy Value Units
SCF Done: -2011.06913502 Eh
Zero-point correction 0.360191 Eh
Thermal correction to Energy 0.390727 Eh
Thermal correction to Enthalpy 0.391672 Eh
Thermal correction to Gibbs Free Energy 0.295075 Eh
Sum of electronic and zero-point Energies -2010.708944 Eh
Sum of electronic and thermal Energies -2010.678408 Eh
Sum of electronic and thermal Enthalpies -2010.677463 Eh
Sum of electronic and thermal Free Energies -2010.774060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3514 5.7459 4.3287 7.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7252 -194.0876 -178.8129 -22.1724 -21.5059 11.8709

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