GENERAL INFO

Title: 000178501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Br 1 N 4 O 1 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: -1170.83169554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6527 2.9824 0.7230 3.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9643 -132.2033 -128.0282 -14.1386 -3.9180 -0.5437

JOB |

Energies

Energy Value Units
SCF Done: -1170.83164366 Eh
Zero-point correction 0.256139 Eh
Thermal correction to Energy 0.276559 Eh
Thermal correction to Enthalpy 0.277503 Eh
Thermal correction to Gibbs Free Energy 0.202118 Eh
Sum of electronic and zero-point Energies -1170.575505 Eh
Sum of electronic and thermal Energies -1170.555084 Eh
Sum of electronic and thermal Enthalpies -1170.554140 Eh
Sum of electronic and thermal Free Energies -1170.629526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7336 -3.0101 0.2889 3.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9541 -130.8586 -127.8739 -13.1145 1.9068 -0.5092

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