GENERAL INFO

Title: 000194660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -1620.79978420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7689 -0.2666 -2.1262 3.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0117 -166.7809 -155.0070 2.3653 -16.8430 -10.3265

JOB |

Energies

Energy Value Units
SCF Done: -1620.79973322 Eh
Zero-point correction 0.312229 Eh
Thermal correction to Energy 0.337768 Eh
Thermal correction to Enthalpy 0.338712 Eh
Thermal correction to Gibbs Free Energy 0.254664 Eh
Sum of electronic and zero-point Energies -1620.487504 Eh
Sum of electronic and thermal Energies -1620.461966 Eh
Sum of electronic and thermal Enthalpies -1620.461021 Eh
Sum of electronic and thermal Free Energies -1620.545070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0654 -1.7732 -2.2018 3.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7571 -174.5804 -153.8018 -8.8997 -9.8806 -17.5880

Report data Creative Commons License
This HTML file Creative Commons License