GENERAL INFO

Title: 000253149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N4OS
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: -1269.83379850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0627 -0.8683 0.0280 0.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0634 -124.4656 -136.2984 -13.4693 1.3514 0.7249

JOB |

Energies

Energy Value Units
SCF Done: -1269.83379467 Eh
Zero-point correction 0.242557 Eh
Thermal correction to Energy 0.260563 Eh
Thermal correction to Enthalpy 0.261507 Eh
Thermal correction to Gibbs Free Energy 0.193068 Eh
Sum of electronic and zero-point Energies -1269.591238 Eh
Sum of electronic and thermal Energies -1269.573232 Eh
Sum of electronic and thermal Enthalpies -1269.572288 Eh
Sum of electronic and thermal Free Energies -1269.640727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0554 0.8686 0.0338 0.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8339 -124.3690 -136.3314 -13.2391 -0.9965 -0.7987

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