GENERAL INFO

Title: 000208401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4 O 1 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: -1116.44821264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8796 -3.2701 -2.0907 3.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5788 -119.2984 -105.3890 -9.2386 -1.5872 -3.3045

JOB |

Energies

Energy Value Units
SCF Done: -1116.44814379 Eh
Zero-point correction 0.197623 Eh
Thermal correction to Energy 0.212571 Eh
Thermal correction to Enthalpy 0.213515 Eh
Thermal correction to Gibbs Free Energy 0.152552 Eh
Sum of electronic and zero-point Energies -1116.250521 Eh
Sum of electronic and thermal Energies -1116.235573 Eh
Sum of electronic and thermal Enthalpies -1116.234629 Eh
Sum of electronic and thermal Free Energies -1116.295592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2526 -2.8400 -2.7764 3.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8120 -117.8441 -106.7850 4.2932 -4.0376 -6.7128

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