GENERAL INFO

Title: 000200805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Br 1 N 5 O 1 P 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: -1014.00003914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2996 0.5678 -1.8843 1.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6421 -101.4397 -111.3015 6.0484 -14.6888 4.0769

JOB |

Energies

Energy Value Units
SCF Done: -1014.00009355 Eh
Zero-point correction 0.194429 Eh
Thermal correction to Energy 0.211052 Eh
Thermal correction to Enthalpy 0.211996 Eh
Thermal correction to Gibbs Free Energy 0.147138 Eh
Sum of electronic and zero-point Energies -1013.805664 Eh
Sum of electronic and thermal Energies -1013.789042 Eh
Sum of electronic and thermal Enthalpies -1013.788098 Eh
Sum of electronic and thermal Free Energies -1013.852956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5078 1.3974 1.3228 1.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3092 -113.5280 -109.8715 -11.7797 -9.2743 -11.5722

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