GENERAL INFO

Title: 000031581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Br 1 N 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: -891.807412377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0427 0.4485 0.2015 1.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9662 -100.0070 -102.5798 6.4264 1.7360 1.2227

JOB |

Energies

Energy Value Units
SCF Done: -891.807365747 Eh
Zero-point correction 0.201612 Eh
Thermal correction to Energy 0.215670 Eh
Thermal correction to Enthalpy 0.216614 Eh
Thermal correction to Gibbs Free Energy 0.158377 Eh
Sum of electronic and zero-point Energies -891.605753 Eh
Sum of electronic and thermal Energies -891.591696 Eh
Sum of electronic and thermal Enthalpies -891.590752 Eh
Sum of electronic and thermal Free Energies -891.648989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1311 -0.0960 -0.2025 1.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0162 -93.6763 -102.5373 -5.4234 0.9300 -2.0634

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