GENERAL INFO

Title: 000216943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H24N6S2
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: -1518.96089135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 0.0402 1.7515 1.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7032 -108.3496 -137.5003 -6.6007 0.2386 -0.8232

JOB |

Energies

Energy Value Units
SCF Done: -1518.96085277 Eh
Zero-point correction 0.353494 Eh
Thermal correction to Energy 0.377100 Eh
Thermal correction to Enthalpy 0.378044 Eh
Thermal correction to Gibbs Free Energy 0.296955 Eh
Sum of electronic and zero-point Energies -1518.607358 Eh
Sum of electronic and thermal Energies -1518.583753 Eh
Sum of electronic and thermal Enthalpies -1518.582808 Eh
Sum of electronic and thermal Free Energies -1518.663898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 -0.0132 -1.7516 1.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9455 -109.0889 -138.3731 9.1742 -0.1664 -0.3674

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