GENERAL INFO

Title: 000252278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N4O2S2
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: -1636.07704163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6977 0.5634 -0.7560 2.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5091 -132.9415 -132.6952 7.8481 -15.9630 14.1098

JOB |

Energies

Energy Value Units
SCF Done: -1636.07697559 Eh
Zero-point correction 0.367156 Eh
Thermal correction to Energy 0.390990 Eh
Thermal correction to Enthalpy 0.391934 Eh
Thermal correction to Gibbs Free Energy 0.309717 Eh
Sum of electronic and zero-point Energies -1635.709819 Eh
Sum of electronic and thermal Energies -1635.685986 Eh
Sum of electronic and thermal Enthalpies -1635.685042 Eh
Sum of electronic and thermal Free Energies -1635.767259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4351 1.2986 0.7422 2.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8444 -144.1387 -134.2409 -8.2676 3.7633 21.4511

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