GENERAL INFO

Title: 000265826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3S
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: -1063.33578834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0232 -1.9571 -0.0030 2.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5287 -106.0892 -103.2999 9.9465 0.0177 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1063.33578955 Eh
Zero-point correction 0.212298 Eh
Thermal correction to Energy 0.226388 Eh
Thermal correction to Enthalpy 0.227332 Eh
Thermal correction to Gibbs Free Energy 0.167312 Eh
Sum of electronic and zero-point Energies -1063.123492 Eh
Sum of electronic and thermal Energies -1063.109402 Eh
Sum of electronic and thermal Enthalpies -1063.108458 Eh
Sum of electronic and thermal Free Energies -1063.168477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0292 -1.9540 0.0007 2.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4128 -106.3226 -103.2999 -9.8702 0.0050 -0.0023

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