GENERAL INFO

Title: 000063521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 Br 2 Cl 1 N 3 O 2 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: -1890.00643138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0817 -0.4765 -2.2093 4.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1090 -184.8278 -187.3484 6.0253 -5.1453 5.0927

JOB |

Energies

Energy Value Units
SCF Done: -1890.00629799 Eh
Zero-point correction 0.240125 Eh
Thermal correction to Energy 0.264096 Eh
Thermal correction to Enthalpy 0.265040 Eh
Thermal correction to Gibbs Free Energy 0.180689 Eh
Sum of electronic and zero-point Energies -1889.766173 Eh
Sum of electronic and thermal Energies -1889.742202 Eh
Sum of electronic and thermal Enthalpies -1889.741258 Eh
Sum of electronic and thermal Free Energies -1889.825609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9199 -1.4387 -2.0848 4.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4639 -183.7539 -188.3796 1.2061 -9.1736 5.3205

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