GENERAL INFO

Title: 000245059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13BrN2O2S
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: -1173.35261898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7313 9.7566 3.2928 10.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5047 -131.4720 -124.1928 17.0632 -0.7224 -5.8752

JOB |

Energies

Energy Value Units
SCF Done: -1173.35255512 Eh
Zero-point correction 0.234074 Eh
Thermal correction to Energy 0.253460 Eh
Thermal correction to Enthalpy 0.254404 Eh
Thermal correction to Gibbs Free Energy 0.183459 Eh
Sum of electronic and zero-point Energies -1173.118482 Eh
Sum of electronic and thermal Energies -1173.099095 Eh
Sum of electronic and thermal Enthalpies -1173.098151 Eh
Sum of electronic and thermal Free Energies -1173.169096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8307 9.6008 3.6477 10.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9011 -127.1268 -123.3989 22.6337 2.6981 -6.4571

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