GENERAL INFO

Title: 000287463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H31BrS
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: -1152.92714224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9731 1.2303 0.7499 2.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8102 -151.4027 -150.6766 4.5755 1.0334 4.8103

JOB |

Energies

Energy Value Units
SCF Done: -1152.92708834 Eh
Zero-point correction 0.452214 Eh
Thermal correction to Energy 0.476899 Eh
Thermal correction to Enthalpy 0.477843 Eh
Thermal correction to Gibbs Free Energy 0.390115 Eh
Sum of electronic and zero-point Energies -1152.474875 Eh
Sum of electronic and thermal Energies -1152.450189 Eh
Sum of electronic and thermal Enthalpies -1152.449245 Eh
Sum of electronic and thermal Free Energies -1152.536974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6673 1.6352 -0.7183 2.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7328 -146.4642 -154.5644 1.5023 2.2423 4.6845

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