GENERAL INFO

Title: 000086958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 4 O 4 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: -2126.01043906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7652 1.3278 2.1929 2.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0308 -177.1622 -221.3210 -18.3782 -9.9633 -14.3635

JOB |

Energies

Energy Value Units
SCF Done: -2126.01033709 Eh
Zero-point correction 0.368517 Eh
Thermal correction to Energy 0.400726 Eh
Thermal correction to Enthalpy 0.401670 Eh
Thermal correction to Gibbs Free Energy 0.300436 Eh
Sum of electronic and zero-point Energies -2125.641820 Eh
Sum of electronic and thermal Energies -2125.609611 Eh
Sum of electronic and thermal Enthalpies -2125.608667 Eh
Sum of electronic and thermal Free Energies -2125.709901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4956 -0.9176 2.4638 2.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7719 -177.5308 -218.7884 -15.6310 22.0501 6.5667

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