GENERAL INFO

Title: 000113985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 N 4 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: -1486.89927284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0343 0.4738 2.4553 3.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0829 -127.0838 -128.4029 -19.0048 8.7320 -5.1045

JOB |

Energies

Energy Value Units
SCF Done: -1486.89926783 Eh
Zero-point correction 0.375090 Eh
Thermal correction to Energy 0.398698 Eh
Thermal correction to Enthalpy 0.399642 Eh
Thermal correction to Gibbs Free Energy 0.314762 Eh
Sum of electronic and zero-point Energies -1486.524178 Eh
Sum of electronic and thermal Energies -1486.500570 Eh
Sum of electronic and thermal Enthalpies -1486.499626 Eh
Sum of electronic and thermal Free Energies -1486.584506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0038 -0.3947 -2.5065 3.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9474 -125.5449 -132.1604 19.7578 1.1691 3.3793

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