GENERAL INFO

Title: 000189495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Br 1 N 6 O 6 S 1
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: -1578.48223681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5586 0.1256 -4.6109 4.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7201 -150.7938 -160.2953 -25.9244 -9.0715 -6.6331

JOB |

Energies

Energy Value Units
SCF Done: -1578.48217193 Eh
Zero-point correction 0.256157 Eh
Thermal correction to Energy 0.279576 Eh
Thermal correction to Enthalpy 0.280520 Eh
Thermal correction to Gibbs Free Energy 0.200573 Eh
Sum of electronic and zero-point Energies -1578.226015 Eh
Sum of electronic and thermal Energies -1578.202596 Eh
Sum of electronic and thermal Enthalpies -1578.201652 Eh
Sum of electronic and thermal Free Energies -1578.281599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8108 1.5973 4.2279 4.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1105 -146.4795 -159.6905 21.5204 -15.7732 2.6103

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