GENERAL INFO

Title: 000144740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -529.697162907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5467 -2.7084 -0.0479 3.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4684 -47.8181 -49.4339 3.2281 0.0591 0.0303

JOB |

Energies

Energy Value Units
SCF Done: -529.697169570 Eh
Zero-point correction 0.092167 Eh
Thermal correction to Energy 0.099445 Eh
Thermal correction to Enthalpy 0.100390 Eh
Thermal correction to Gibbs Free Energy 0.058690 Eh
Sum of electronic and zero-point Energies -529.605003 Eh
Sum of electronic and thermal Energies -529.597724 Eh
Sum of electronic and thermal Enthalpies -529.596780 Eh
Sum of electronic and thermal Free Energies -529.638479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6650 2.6377 -0.0087 3.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8004 -47.1491 -49.4346 5.6915 -0.0532 -0.0110

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