GENERAL INFO

Title: 000043600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Br 1 N 2 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: -636.665006480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8197 1.2413 0.0005 3.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1402 -55.9003 -60.7037 -6.1084 -0.0031 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -636.665004700 Eh
Zero-point correction 0.060100 Eh
Thermal correction to Energy 0.067329 Eh
Thermal correction to Enthalpy 0.068274 Eh
Thermal correction to Gibbs Free Energy 0.027304 Eh
Sum of electronic and zero-point Energies -636.604904 Eh
Sum of electronic and thermal Energies -636.597675 Eh
Sum of electronic and thermal Enthalpies -636.596731 Eh
Sum of electronic and thermal Free Energies -636.637701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8163 -1.2489 0.0005 3.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7804 -56.5146 -60.7037 -6.6032 0.0035 -0.0012

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