GENERAL INFO

Title: 000022841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 N 4 O 4 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: -1993.68540587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7829 -3.2722 -0.2578 5.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1819 -159.4546 -168.4997 -14.1324 10.1497 3.2883

JOB |

Energies

Energy Value Units
SCF Done: -1993.68540486 Eh
Zero-point correction 0.266128 Eh
Thermal correction to Energy 0.291204 Eh
Thermal correction to Enthalpy 0.292148 Eh
Thermal correction to Gibbs Free Energy 0.207066 Eh
Sum of electronic and zero-point Energies -1993.419277 Eh
Sum of electronic and thermal Energies -1993.394201 Eh
Sum of electronic and thermal Enthalpies -1993.393257 Eh
Sum of electronic and thermal Free Energies -1993.478339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8359 3.2010 -0.1357 5.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9115 -159.2763 -169.0030 -13.1527 -9.5537 -3.6347

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