GENERAL INFO

Title: 000255746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N4O2S
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: -1273.73759137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2981 0.6417 -0.0193 5.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0812 -130.7212 -126.4479 -3.6712 0.1492 0.2208

JOB |

Energies

Energy Value Units
SCF Done: -1273.73759554 Eh
Zero-point correction 0.323629 Eh
Thermal correction to Energy 0.346100 Eh
Thermal correction to Enthalpy 0.347044 Eh
Thermal correction to Gibbs Free Energy 0.268943 Eh
Sum of electronic and zero-point Energies -1273.413966 Eh
Sum of electronic and thermal Energies -1273.391496 Eh
Sum of electronic and thermal Enthalpies -1273.390551 Eh
Sum of electronic and thermal Free Energies -1273.468653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3007 -0.6221 -0.0098 5.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7409 -130.8016 -126.4364 4.2446 0.0338 -0.0030

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