GENERAL INFO

Title: 000065755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 8 O 4 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: -2433.78991498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8077 -1.6812 -3.9128 8.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.9667 -169.1925 -210.5043 -11.2230 -38.1637 -4.2333

JOB |

Energies

Energy Value Units
SCF Done: -2433.78992010 Eh
Zero-point correction 0.263106 Eh
Thermal correction to Energy 0.289549 Eh
Thermal correction to Enthalpy 0.290493 Eh
Thermal correction to Gibbs Free Energy 0.199303 Eh
Sum of electronic and zero-point Energies -2433.526814 Eh
Sum of electronic and thermal Energies -2433.500372 Eh
Sum of electronic and thermal Enthalpies -2433.499427 Eh
Sum of electronic and thermal Free Energies -2433.590617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2176 3.3158 -0.7675 8.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9029 -189.1389 -180.2581 -34.0018 14.7379 15.6223

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