GENERAL INFO

Title: 000178465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Br 1 N 4 O 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: -1210.08725463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3603 -0.8594 -1.4139 2.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4038 -111.7084 -141.1607 -8.8946 7.0281 4.1874

JOB |

Energies

Energy Value Units
SCF Done: -1210.08724694 Eh
Zero-point correction 0.283856 Eh
Thermal correction to Energy 0.306133 Eh
Thermal correction to Enthalpy 0.307077 Eh
Thermal correction to Gibbs Free Energy 0.228721 Eh
Sum of electronic and zero-point Energies -1209.803391 Eh
Sum of electronic and thermal Energies -1209.781114 Eh
Sum of electronic and thermal Enthalpies -1209.780170 Eh
Sum of electronic and thermal Free Energies -1209.858526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6172 -0.6641 1.2386 2.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1618 -114.8452 -131.3144 5.2470 1.6123 -10.5473

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