GENERAL INFO

Title: 000264057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13BrN2OS
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: -1136.40849318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5789 0.6023 2.5058 3.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7892 -121.3174 -125.0027 -0.6971 -1.6284 -1.5101

JOB |

Energies

Energy Value Units
SCF Done: -1136.40840429 Eh
Zero-point correction 0.235614 Eh
Thermal correction to Energy 0.253812 Eh
Thermal correction to Enthalpy 0.254756 Eh
Thermal correction to Gibbs Free Energy 0.185827 Eh
Sum of electronic and zero-point Energies -1136.172791 Eh
Sum of electronic and thermal Energies -1136.154592 Eh
Sum of electronic and thermal Enthalpies -1136.153648 Eh
Sum of electronic and thermal Free Energies -1136.222577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5550 1.2028 -2.2951 3.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9508 -122.1606 -124.2685 2.7974 -3.6658 2.1439

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