GENERAL INFO

Title: 000234941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3S
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: -1140.59749610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7766 1.9875 -1.2838 2.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6876 -111.5163 -117.8099 -6.0754 -1.6312 -0.2654

JOB |

Energies

Energy Value Units
SCF Done: -1140.59748365 Eh
Zero-point correction 0.244083 Eh
Thermal correction to Energy 0.260418 Eh
Thermal correction to Enthalpy 0.261363 Eh
Thermal correction to Gibbs Free Energy 0.195696 Eh
Sum of electronic and zero-point Energies -1140.353400 Eh
Sum of electronic and thermal Energies -1140.337065 Eh
Sum of electronic and thermal Enthalpies -1140.336121 Eh
Sum of electronic and thermal Free Energies -1140.401787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7430 -2.2932 0.6756 2.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2212 -112.4228 -117.5746 5.6113 3.0482 1.6991

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