GENERAL INFO

Title: 000179261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 3 Br 1 Cl 2 F 3 N 3 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: -2440.37552944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4613 4.2491 2.1167 5.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9202 -166.3055 -174.5283 -3.5109 -11.5035 2.8650

JOB |

Energies

Energy Value Units
SCF Done: -2440.37554758 Eh
Zero-point correction 0.133199 Eh
Thermal correction to Energy 0.155751 Eh
Thermal correction to Enthalpy 0.156695 Eh
Thermal correction to Gibbs Free Energy 0.076499 Eh
Sum of electronic and zero-point Energies -2440.242348 Eh
Sum of electronic and thermal Energies -2440.219797 Eh
Sum of electronic and thermal Enthalpies -2440.218853 Eh
Sum of electronic and thermal Free Energies -2440.299049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0757 -1.9585 -4.6063 5.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1283 -174.1386 -172.6668 -2.1804 11.7575 2.8826

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