GENERAL INFO

Title: 000161426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -1542.29712118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8278 -5.0969 -3.2508 6.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5417 -164.5042 -153.4960 3.2963 -7.0484 -6.6866

JOB |

Energies

Energy Value Units
SCF Done: -1542.29709216 Eh
Zero-point correction 0.255386 Eh
Thermal correction to Energy 0.278994 Eh
Thermal correction to Enthalpy 0.279938 Eh
Thermal correction to Gibbs Free Energy 0.200671 Eh
Sum of electronic and zero-point Energies -1542.041706 Eh
Sum of electronic and thermal Energies -1542.018098 Eh
Sum of electronic and thermal Enthalpies -1542.017154 Eh
Sum of electronic and thermal Free Energies -1542.096422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1896 -3.9141 4.4465 6.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1312 -163.0816 -157.7648 -8.0478 -2.9078 9.6877

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