GENERAL INFO

Title: 000133358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 3 O 8 S 3
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: -2768.41052084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4998 -5.8199 -1.1303 6.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.4848 -220.0636 -232.8266 -6.9019 17.8920 -9.8889

JOB |

Energies

Energy Value Units
SCF Done: -2768.41053524 Eh
Zero-point correction 0.356419 Eh
Thermal correction to Energy 0.389392 Eh
Thermal correction to Enthalpy 0.390337 Eh
Thermal correction to Gibbs Free Energy 0.286630 Eh
Sum of electronic and zero-point Energies -2768.054116 Eh
Sum of electronic and thermal Energies -2768.021143 Eh
Sum of electronic and thermal Enthalpies -2768.020199 Eh
Sum of electronic and thermal Free Energies -2768.123906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8254 5.7188 0.2267 6.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.6146 -226.1431 -225.9701 2.8814 -17.3953 -11.9884

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