GENERAL INFO

Title: 000170715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 4 O 8 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: -2425.32635542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4927 -1.6168 0.0283 17.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4507 -222.2219 -224.2789 -19.7907 2.9214 17.8385

JOB |

Energies

Energy Value Units
SCF Done: -2425.32642617 Eh
Zero-point correction 0.363261 Eh
Thermal correction to Energy 0.398450 Eh
Thermal correction to Enthalpy 0.399394 Eh
Thermal correction to Gibbs Free Energy 0.291359 Eh
Sum of electronic and zero-point Energies -2424.963165 Eh
Sum of electronic and thermal Energies -2424.927976 Eh
Sum of electronic and thermal Enthalpies -2424.927032 Eh
Sum of electronic and thermal Free Energies -2425.035067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4046 -2.3782 -0.2127 17.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1836 -217.4745 -227.2937 -22.5028 2.9281 17.8123

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