GENERAL INFO

Title: 000259010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N3S
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: -1178.65412499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7248 1.1118 1.0773 2.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0154 -129.3272 -116.6701 -0.8413 -7.4534 -4.0786

JOB |

Energies

Energy Value Units
SCF Done: -1178.65414657 Eh
Zero-point correction 0.248441 Eh
Thermal correction to Energy 0.265661 Eh
Thermal correction to Enthalpy 0.266605 Eh
Thermal correction to Gibbs Free Energy 0.200735 Eh
Sum of electronic and zero-point Energies -1178.405706 Eh
Sum of electronic and thermal Energies -1178.388486 Eh
Sum of electronic and thermal Enthalpies -1178.387542 Eh
Sum of electronic and thermal Free Energies -1178.453412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6664 -0.9887 1.2703 2.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2218 -116.3914 -129.5648 6.0012 -0.3739 2.2817

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