GENERAL INFO

Title: 000218751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2O4S2
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: -1713.60082620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1713 0.7600 0.0645 6.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8067 -142.6841 -140.3013 15.3154 2.7704 3.3553

JOB |

Energies

Energy Value Units
SCF Done: -1713.60081986 Eh
Zero-point correction 0.339978 Eh
Thermal correction to Energy 0.366032 Eh
Thermal correction to Enthalpy 0.366977 Eh
Thermal correction to Gibbs Free Energy 0.276798 Eh
Sum of electronic and zero-point Energies -1713.260842 Eh
Sum of electronic and thermal Energies -1713.234787 Eh
Sum of electronic and thermal Enthalpies -1713.233843 Eh
Sum of electronic and thermal Free Energies -1713.324022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1673 0.7941 -0.0315 6.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5955 -142.6666 -140.4780 -14.7513 2.6164 -3.3908

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