GENERAL INFO

Title: 000212887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21N5O4S2
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: -2295.58373709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -2.8391 -0.2406 2.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.2996 -174.1446 -201.9577 -0.0420 -0.0364 -26.9959

JOB |

Energies

Energy Value Units
SCF Done: -2295.58374618 Eh
Zero-point correction 0.410111 Eh
Thermal correction to Energy 0.441517 Eh
Thermal correction to Enthalpy 0.442461 Eh
Thermal correction to Gibbs Free Energy 0.344698 Eh
Sum of electronic and zero-point Energies -2295.173635 Eh
Sum of electronic and thermal Energies -2295.142229 Eh
Sum of electronic and thermal Enthalpies -2295.141285 Eh
Sum of electronic and thermal Free Energies -2295.239048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -2.8212 0.3976 2.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.2991 -171.3637 -204.8465 0.0040 0.0684 25.2321

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