GENERAL INFO

Title: 000152247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 Br 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: -451.196561444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3963 0.9988 0.0000 2.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6307 -35.4552 -37.0124 0.0517 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -451.196617785 Eh
Zero-point correction 0.038248 Eh
Thermal correction to Energy 0.042875 Eh
Thermal correction to Enthalpy 0.043819 Eh
Thermal correction to Gibbs Free Energy 0.009262 Eh
Sum of electronic and zero-point Energies -451.158369 Eh
Sum of electronic and thermal Energies -451.153743 Eh
Sum of electronic and thermal Enthalpies -451.152798 Eh
Sum of electronic and thermal Free Energies -451.187356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1924 1.3901 0.0000 2.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3443 -35.1739 -37.0122 -1.6553 -0.0001 0.0000

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