GENERAL INFO

Title: 000053583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Br 1 N 1 O 3 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: -1004.31521786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2200 -1.6551 0.6415 1.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3442 -96.9783 -103.4477 6.2502 -10.6241 12.1007

JOB |

Energies

Energy Value Units
SCF Done: -1004.31514942 Eh
Zero-point correction 0.216922 Eh
Thermal correction to Energy 0.234661 Eh
Thermal correction to Enthalpy 0.235605 Eh
Thermal correction to Gibbs Free Energy 0.167520 Eh
Sum of electronic and zero-point Energies -1004.098227 Eh
Sum of electronic and thermal Energies -1004.080488 Eh
Sum of electronic and thermal Enthalpies -1004.079544 Eh
Sum of electronic and thermal Free Energies -1004.147630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7817 1.4978 0.5870 1.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2735 -95.2446 -100.2197 -3.3270 14.2594 -4.8694

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