GENERAL INFO

Title: 000215634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClN5O2S
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: -1822.65520471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8026 7.8048 0.0067 8.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7940 -160.0473 -142.1855 5.2861 -0.0303 -0.7388

JOB |

Energies

Energy Value Units
SCF Done: -1822.65522556 Eh
Zero-point correction 0.266619 Eh
Thermal correction to Energy 0.289109 Eh
Thermal correction to Enthalpy 0.290053 Eh
Thermal correction to Gibbs Free Energy 0.210874 Eh
Sum of electronic and zero-point Energies -1822.388607 Eh
Sum of electronic and thermal Energies -1822.366117 Eh
Sum of electronic and thermal Enthalpies -1822.365173 Eh
Sum of electronic and thermal Free Energies -1822.444351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4900 7.8707 -0.0091 8.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4153 -161.2731 -142.1822 -2.1821 -0.0296 0.7950

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