GENERAL INFO

Title: 000241674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4S
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: -1042.48325479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9164 -2.8181 0.2055 4.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4333 -81.8800 -104.7734 -5.0692 0.4659 1.7783

JOB |

Energies

Energy Value Units
SCF Done: -1042.48325045 Eh
Zero-point correction 0.215353 Eh
Thermal correction to Energy 0.230706 Eh
Thermal correction to Enthalpy 0.231650 Eh
Thermal correction to Gibbs Free Energy 0.170918 Eh
Sum of electronic and zero-point Energies -1042.267897 Eh
Sum of electronic and thermal Energies -1042.252544 Eh
Sum of electronic and thermal Enthalpies -1042.251600 Eh
Sum of electronic and thermal Free Energies -1042.312332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2508 2.4333 0.0822 4.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2468 -80.3862 -104.7133 -1.1380 -0.2426 -1.0806

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