GENERAL INFO

Title: 000289707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N4S
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: -1348.10436709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7796 -0.0165 -0.0001 0.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8412 -145.5645 -145.3140 -8.4035 0.0066 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1348.10435923 Eh
Zero-point correction 0.284027 Eh
Thermal correction to Energy 0.302763 Eh
Thermal correction to Enthalpy 0.303707 Eh
Thermal correction to Gibbs Free Energy 0.234461 Eh
Sum of electronic and zero-point Energies -1347.820332 Eh
Sum of electronic and thermal Energies -1347.801596 Eh
Sum of electronic and thermal Enthalpies -1347.800652 Eh
Sum of electronic and thermal Free Energies -1347.869899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7778 0.0503 0.0002 0.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9124 -146.2744 -145.3142 7.6630 -0.0059 -0.0038

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