GENERAL INFO

Title: 000281403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H21N5O4S
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: -1935.73309394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3295 5.5302 -2.6985 6.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6340 -190.2039 -208.5171 21.8493 -20.7306 17.1958

JOB |

Energies

Energy Value Units
SCF Done: -1935.73307422 Eh
Zero-point correction 0.412869 Eh
Thermal correction to Energy 0.444828 Eh
Thermal correction to Enthalpy 0.445772 Eh
Thermal correction to Gibbs Free Energy 0.342743 Eh
Sum of electronic and zero-point Energies -1935.320205 Eh
Sum of electronic and thermal Energies -1935.288246 Eh
Sum of electronic and thermal Enthalpies -1935.287302 Eh
Sum of electronic and thermal Free Energies -1935.390332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8076 4.3543 4.2846 6.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0402 -188.9116 -217.6988 -19.8334 -23.6667 -13.7239

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