GENERAL INFO

Title: 000001712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 N 5 O 3 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: -2102.73761278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6027 7.2584 -1.8306 7.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9762 -197.7529 -193.6191 18.3662 19.4167 7.7563

JOB |

Energies

Energy Value Units
SCF Done: -2102.73751449 Eh
Zero-point correction 0.321370 Eh
Thermal correction to Energy 0.348610 Eh
Thermal correction to Enthalpy 0.349554 Eh
Thermal correction to Gibbs Free Energy 0.258732 Eh
Sum of electronic and zero-point Energies -2102.416144 Eh
Sum of electronic and thermal Energies -2102.388904 Eh
Sum of electronic and thermal Enthalpies -2102.387960 Eh
Sum of electronic and thermal Free Energies -2102.478782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5434 7.7284 -0.8230 7.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2416 -204.5144 -189.7011 16.4626 21.3921 5.4874

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