GENERAL INFO

Title: 000292049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4S
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: -1121.01280554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4404 0.8336 -0.0551 2.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1355 -111.7164 -107.4426 -6.3555 2.4638 -0.8059

JOB |

Energies

Energy Value Units
SCF Done: -1121.01280158 Eh
Zero-point correction 0.271268 Eh
Thermal correction to Energy 0.288621 Eh
Thermal correction to Enthalpy 0.289565 Eh
Thermal correction to Gibbs Free Energy 0.224664 Eh
Sum of electronic and zero-point Energies -1120.741534 Eh
Sum of electronic and thermal Energies -1120.724181 Eh
Sum of electronic and thermal Enthalpies -1120.723236 Eh
Sum of electronic and thermal Free Energies -1120.788138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4468 0.8096 -0.1029 2.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7190 -111.1779 -107.7501 6.7612 1.7617 1.4340

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