GENERAL INFO

Title: 000018211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Br 1 N 2 O 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: -785.656539360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0657 0.2273 0.0024 3.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9743 -68.3245 -66.4194 -5.9756 0.0061 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -785.656559933 Eh
Zero-point correction 0.044534 Eh
Thermal correction to Energy 0.052702 Eh
Thermal correction to Enthalpy 0.053646 Eh
Thermal correction to Gibbs Free Energy 0.009448 Eh
Sum of electronic and zero-point Energies -785.612026 Eh
Sum of electronic and thermal Energies -785.603858 Eh
Sum of electronic and thermal Enthalpies -785.602914 Eh
Sum of electronic and thermal Free Energies -785.647112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0740 0.0311 0.0024 3.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3851 -69.3597 -66.4196 -5.8969 -0.0083 0.0008

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