GENERAL INFO

Title: 000218788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15BrN2OS
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: -985.355026334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3149 0.8234 1.9524 2.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6119 -104.0449 -106.7385 5.1384 -12.2222 0.0706

JOB |

Energies

Energy Value Units
SCF Done: -985.355046498 Eh
Zero-point correction 0.235567 Eh
Thermal correction to Energy 0.252660 Eh
Thermal correction to Enthalpy 0.253604 Eh
Thermal correction to Gibbs Free Energy 0.186291 Eh
Sum of electronic and zero-point Energies -985.119480 Eh
Sum of electronic and thermal Energies -985.102386 Eh
Sum of electronic and thermal Enthalpies -985.101442 Eh
Sum of electronic and thermal Free Energies -985.168756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2826 0.9459 1.9012 2.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0531 -103.4741 -106.7794 3.1564 -13.6972 -0.0266

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