GENERAL INFO

Title: 000283695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8BrN3O4S2
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: -1544.79049669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1006 6.2104 -1.6063 6.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5613 -133.4627 -128.5947 -20.2072 -20.6995 4.0572

JOB |

Energies

Energy Value Units
SCF Done: -1544.79048193 Eh
Zero-point correction 0.157545 Eh
Thermal correction to Energy 0.175770 Eh
Thermal correction to Enthalpy 0.176714 Eh
Thermal correction to Gibbs Free Energy 0.109475 Eh
Sum of electronic and zero-point Energies -1544.632937 Eh
Sum of electronic and thermal Energies -1544.614712 Eh
Sum of electronic and thermal Enthalpies -1544.613768 Eh
Sum of electronic and thermal Free Energies -1544.681007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4537 6.0722 1.6336 6.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0111 -141.6049 -129.0617 18.0177 -20.9396 -3.6321

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