GENERAL INFO

Title: 000255306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H21N7O2S2
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: -2292.95074607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4487 0.5967 1.6038 2.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6045 -229.3338 -220.7099 7.1930 35.7350 5.1962

JOB |

Energies

Energy Value Units
SCF Done: -2292.95068121 Eh
Zero-point correction 0.419123 Eh
Thermal correction to Energy 0.451150 Eh
Thermal correction to Enthalpy 0.452094 Eh
Thermal correction to Gibbs Free Energy 0.350555 Eh
Sum of electronic and zero-point Energies -2292.531559 Eh
Sum of electronic and thermal Energies -2292.499531 Eh
Sum of electronic and thermal Enthalpies -2292.498587 Eh
Sum of electronic and thermal Free Energies -2292.600127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2510 -1.8540 0.1536 2.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.9131 -211.7876 -230.8557 -36.3961 -0.1576 0.5247

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