GENERAL INFO

Title: 000240374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15ClN4O4S
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: -1918.84924347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3516 5.7159 2.6725 8.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7111 -142.4460 -164.1204 -6.5524 -0.6794 -3.5158

JOB |

Energies

Energy Value Units
SCF Done: -1918.84922203 Eh
Zero-point correction 0.278000 Eh
Thermal correction to Energy 0.303213 Eh
Thermal correction to Enthalpy 0.304157 Eh
Thermal correction to Gibbs Free Energy 0.219648 Eh
Sum of electronic and zero-point Energies -1918.571222 Eh
Sum of electronic and thermal Energies -1918.546010 Eh
Sum of electronic and thermal Enthalpies -1918.545065 Eh
Sum of electronic and thermal Free Energies -1918.629574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8596 2.9508 -5.0405 8.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5489 -147.5419 -157.6565 2.5884 -7.4408 -10.7990

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