GENERAL INFO

Title: 000121254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Br 1 N 1 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: -1005.07128001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8366 -4.9721 2.1022 5.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4855 -119.4275 -104.8378 -6.9774 1.1911 5.9566

JOB |

Energies

Energy Value Units
SCF Done: -1005.07125933 Eh
Zero-point correction 0.222434 Eh
Thermal correction to Energy 0.239647 Eh
Thermal correction to Enthalpy 0.240591 Eh
Thermal correction to Gibbs Free Energy 0.173887 Eh
Sum of electronic and zero-point Energies -1004.848826 Eh
Sum of electronic and thermal Energies -1004.831612 Eh
Sum of electronic and thermal Enthalpies -1004.830668 Eh
Sum of electronic and thermal Free Energies -1004.897372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4309 -4.9589 -1.7911 5.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7531 -119.5801 -104.2400 13.0552 2.8814 -5.1404

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