GENERAL INFO

Title: 000288591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N2O4S2
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: -1442.42428623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6290 -2.7562 2.9546 7.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1890 -93.2731 -95.9675 -6.3430 -3.3259 -7.9974

JOB |

Energies

Energy Value Units
SCF Done: -1442.42417650 Eh
Zero-point correction 0.213549 Eh
Thermal correction to Energy 0.230145 Eh
Thermal correction to Enthalpy 0.231089 Eh
Thermal correction to Gibbs Free Energy 0.167429 Eh
Sum of electronic and zero-point Energies -1442.210628 Eh
Sum of electronic and thermal Energies -1442.194031 Eh
Sum of electronic and thermal Enthalpies -1442.193087 Eh
Sum of electronic and thermal Free Energies -1442.256747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3817 4.4152 0.2398 7.7639

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6575 -88.8481 -102.3765 -1.2469 9.8007 5.9728

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