GENERAL INFO

Title: 000182847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 5 O 1 S 2
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: -1761.12064400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3608 -3.9347 0.5263 10.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1681 -149.7342 -158.1923 -20.5068 -0.0803 0.8535

JOB |

Energies

Energy Value Units
SCF Done: -1761.12065596 Eh
Zero-point correction 0.266521 Eh
Thermal correction to Energy 0.287356 Eh
Thermal correction to Enthalpy 0.288301 Eh
Thermal correction to Gibbs Free Energy 0.214835 Eh
Sum of electronic and zero-point Energies -1760.854135 Eh
Sum of electronic and thermal Energies -1760.833300 Eh
Sum of electronic and thermal Enthalpies -1760.832355 Eh
Sum of electronic and thermal Free Energies -1760.905821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1250 4.3848 0.9390 10.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4192 -148.4044 -157.5258 16.0698 -4.2805 -1.5048

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