GENERAL INFO

Title: 000274294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Br2N3OS
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: -1048.64565753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8649 -0.2179 0.1753 2.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3278 -125.5226 -128.8673 4.3471 -4.7900 2.6244

JOB |

Energies

Energy Value Units
SCF Done: -1048.64568720 Eh
Zero-point correction 0.152798 Eh
Thermal correction to Energy 0.168953 Eh
Thermal correction to Enthalpy 0.169897 Eh
Thermal correction to Gibbs Free Energy 0.105366 Eh
Sum of electronic and zero-point Energies -1048.492890 Eh
Sum of electronic and thermal Energies -1048.476734 Eh
Sum of electronic and thermal Enthalpies -1048.475790 Eh
Sum of electronic and thermal Free Energies -1048.540322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8715 0.1515 -0.1276 2.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0968 -124.7201 -130.0736 -2.9814 4.4133 1.9527

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