GENERAL INFO

Title: 000269358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14N4O2S2
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: -2010.62047200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.0153 3.1628 3.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8438 -187.8112 -190.2411 23.7671 -0.1098 -0.0281

JOB |

Energies

Energy Value Units
SCF Done: -2010.62047010 Eh
Zero-point correction 0.312080 Eh
Thermal correction to Energy 0.337028 Eh
Thermal correction to Enthalpy 0.337972 Eh
Thermal correction to Gibbs Free Energy 0.251367 Eh
Sum of electronic and zero-point Energies -2010.308390 Eh
Sum of electronic and thermal Energies -2010.283442 Eh
Sum of electronic and thermal Enthalpies -2010.282498 Eh
Sum of electronic and thermal Free Energies -2010.369103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 0.0020 3.1627 3.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1794 -188.4749 -191.2382 23.1066 -0.0004 -0.0124

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