GENERAL INFO

Title: 000103997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 Br 1 N 6 O 6
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: -1603.81293793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9592 -0.1102 -1.2754 11.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.2325 -192.7577 -213.5363 -24.6359 -0.4644 -5.4202

JOB |

Energies

Energy Value Units
SCF Done: -1603.81299876 Eh
Zero-point correction 0.399463 Eh
Thermal correction to Energy 0.433186 Eh
Thermal correction to Enthalpy 0.434130 Eh
Thermal correction to Gibbs Free Energy 0.327072 Eh
Sum of electronic and zero-point Energies -1603.413536 Eh
Sum of electronic and thermal Energies -1603.379813 Eh
Sum of electronic and thermal Enthalpies -1603.378868 Eh
Sum of electronic and thermal Free Energies -1603.485927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8636 0.4258 1.8800 11.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.6591 -197.8187 -207.9551 24.3228 -3.7919 -12.4344

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