GENERAL INFO

Title: 000253873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N5O2S
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: -1329.00199261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5670 0.3205 -0.0081 4.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3473 -137.5641 -134.2088 0.5741 -4.3488 -1.1853

JOB |

Energies

Energy Value Units
SCF Done: -1329.00204672 Eh
Zero-point correction 0.340434 Eh
Thermal correction to Energy 0.363485 Eh
Thermal correction to Enthalpy 0.364429 Eh
Thermal correction to Gibbs Free Energy 0.285800 Eh
Sum of electronic and zero-point Energies -1328.661613 Eh
Sum of electronic and thermal Energies -1328.638562 Eh
Sum of electronic and thermal Enthalpies -1328.637618 Eh
Sum of electronic and thermal Free Energies -1328.716246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5699 -0.0923 0.2683 4.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3717 -137.8666 -133.5114 1.7385 4.5389 0.4649

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