GENERAL INFO

Title: 000001707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Br 1 N 4 O 3 S 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: -1393.43827027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6423 0.2586 -2.5189 7.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8515 -148.0947 -153.5004 -3.9742 -24.4739 -2.1410

JOB |

Energies

Energy Value Units
SCF Done: -1393.43823021 Eh
Zero-point correction 0.205912 Eh
Thermal correction to Energy 0.228810 Eh
Thermal correction to Enthalpy 0.229754 Eh
Thermal correction to Gibbs Free Energy 0.148436 Eh
Sum of electronic and zero-point Energies -1393.232318 Eh
Sum of electronic and thermal Energies -1393.209420 Eh
Sum of electronic and thermal Enthalpies -1393.208476 Eh
Sum of electronic and thermal Free Energies -1393.289794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4935 0.6323 2.8224 7.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3030 -146.1156 -154.2542 10.5704 -24.7526 1.1703

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