GENERAL INFO

Title: 000077971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 3 S 1
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: -1062.09985737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8427 -2.3653 -0.2395 4.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2193 -98.0987 -110.4352 3.5791 0.2235 1.2471

JOB |

Energies

Energy Value Units
SCF Done: -1062.09987286 Eh
Zero-point correction 0.188412 Eh
Thermal correction to Energy 0.201827 Eh
Thermal correction to Enthalpy 0.202771 Eh
Thermal correction to Gibbs Free Energy 0.146238 Eh
Sum of electronic and zero-point Energies -1061.911461 Eh
Sum of electronic and thermal Energies -1061.898046 Eh
Sum of electronic and thermal Enthalpies -1061.897102 Eh
Sum of electronic and thermal Free Energies -1061.953635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8538 -2.3594 0.0012 4.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1914 -98.5583 -110.5608 3.1508 0.0026 -0.0029

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