GENERAL INFO

Title: 000218553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H20N6S2
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: -1440.47191984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3509 -2.0578 0.7957 2.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0185 -122.2655 -107.9534 19.2180 -21.4057 -3.7984

JOB |

Energies

Energy Value Units
SCF Done: -1440.47189688 Eh
Zero-point correction 0.298413 Eh
Thermal correction to Energy 0.320144 Eh
Thermal correction to Enthalpy 0.321089 Eh
Thermal correction to Gibbs Free Energy 0.241581 Eh
Sum of electronic and zero-point Energies -1440.173484 Eh
Sum of electronic and thermal Energies -1440.151753 Eh
Sum of electronic and thermal Enthalpies -1440.150808 Eh
Sum of electronic and thermal Free Energies -1440.230316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3467 -2.2069 -0.0159 2.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7071 -117.1813 -112.8255 26.0850 -11.8056 -7.2746

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