GENERAL INFO

Title: 000219868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4S
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: -1118.60944202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6329 1.1488 -0.0004 1.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6855 -106.3741 -116.4641 -0.5115 1.1471 0.3891

JOB |

Energies

Energy Value Units
SCF Done: -1118.60946187 Eh
Zero-point correction 0.226375 Eh
Thermal correction to Energy 0.242385 Eh
Thermal correction to Enthalpy 0.243329 Eh
Thermal correction to Gibbs Free Energy 0.181544 Eh
Sum of electronic and zero-point Energies -1118.383087 Eh
Sum of electronic and thermal Energies -1118.367077 Eh
Sum of electronic and thermal Enthalpies -1118.366133 Eh
Sum of electronic and thermal Free Energies -1118.427918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5938 1.2018 -0.0065 1.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7849 -106.1784 -116.5290 -0.6592 0.0230 -0.0503

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