GENERAL INFO

Title: 000231725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N4O2S
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: -1311.78577689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4201 -5.0657 -0.5144 6.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9134 -127.7665 -131.9371 0.4126 -0.7236 3.6967

JOB |

Energies

Energy Value Units
SCF Done: -1311.78572215 Eh
Zero-point correction 0.332508 Eh
Thermal correction to Energy 0.352554 Eh
Thermal correction to Enthalpy 0.353499 Eh
Thermal correction to Gibbs Free Energy 0.283515 Eh
Sum of electronic and zero-point Energies -1311.453215 Eh
Sum of electronic and thermal Energies -1311.433168 Eh
Sum of electronic and thermal Enthalpies -1311.432224 Eh
Sum of electronic and thermal Free Energies -1311.502207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2902 -5.1741 0.1601 6.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1393 -128.4980 -132.8352 1.1650 -0.7785 3.2001

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