GENERAL INFO

Title: 000251483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N8O4S2
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: -2075.29030798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2542 1.2250 -0.4339 1.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4409 -183.5772 -176.5883 0.7923 -4.6177 2.9354

JOB |

Energies

Energy Value Units
SCF Done: -2075.29033826 Eh
Zero-point correction 0.295346 Eh
Thermal correction to Energy 0.321912 Eh
Thermal correction to Enthalpy 0.322856 Eh
Thermal correction to Gibbs Free Energy 0.237595 Eh
Sum of electronic and zero-point Energies -2074.994992 Eh
Sum of electronic and thermal Energies -2074.968426 Eh
Sum of electronic and thermal Enthalpies -2074.967482 Eh
Sum of electronic and thermal Free Energies -2075.052743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0780 1.4484 -0.0133 1.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7854 -184.8283 -174.9688 1.2003 -1.9753 -0.8898

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