GENERAL INFO

Title: 000188518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Br 1 N 3 O 7 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: -1723.48440224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5348 -0.5394 -2.6966 4.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1090 -194.3152 -190.0800 -5.2283 -15.2690 1.7696

JOB |

Energies

Energy Value Units
SCF Done: -1723.48435124 Eh
Zero-point correction 0.378907 Eh
Thermal correction to Energy 0.408435 Eh
Thermal correction to Enthalpy 0.409379 Eh
Thermal correction to Gibbs Free Energy 0.313375 Eh
Sum of electronic and zero-point Energies -1723.105444 Eh
Sum of electronic and thermal Energies -1723.075916 Eh
Sum of electronic and thermal Enthalpies -1723.074972 Eh
Sum of electronic and thermal Free Energies -1723.170977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4454 -1.6160 2.3638 4.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9435 -191.4047 -192.0942 -11.2618 12.5467 -5.5119

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