GENERAL INFO

Title: 000001915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Br 1 N 5 O 7 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: -1541.09435592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7395 -0.3115 0.2916 14.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5777 -138.0723 -149.3731 -1.2154 8.4307 -9.0288

JOB |

Energies

Energy Value Units
SCF Done: -1541.09439593 Eh
Zero-point correction 0.234542 Eh
Thermal correction to Energy 0.256901 Eh
Thermal correction to Enthalpy 0.257845 Eh
Thermal correction to Gibbs Free Energy 0.182500 Eh
Sum of electronic and zero-point Energies -1540.859854 Eh
Sum of electronic and thermal Energies -1540.837495 Eh
Sum of electronic and thermal Enthalpies -1540.836551 Eh
Sum of electronic and thermal Free Energies -1540.911895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4796 -7.7413 1.3275 14.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0660 -159.3946 -153.9247 34.5606 -3.5960 9.0143

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