GENERAL INFO

Title: 000258918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClN2PS
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: -1771.14933631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6973 2.0867 2.0897 4.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1085 -126.7586 -115.8626 -9.4329 -0.3559 -10.3185

JOB |

Energies

Energy Value Units
SCF Done: -1771.14937609 Eh
Zero-point correction 0.193824 Eh
Thermal correction to Energy 0.209175 Eh
Thermal correction to Enthalpy 0.210119 Eh
Thermal correction to Gibbs Free Energy 0.149183 Eh
Sum of electronic and zero-point Energies -1770.955552 Eh
Sum of electronic and thermal Energies -1770.940201 Eh
Sum of electronic and thermal Enthalpies -1770.939257 Eh
Sum of electronic and thermal Free Energies -1771.000194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1573 -3.3370 1.1358 4.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3934 -128.4881 -109.9453 -11.3401 -3.4596 1.7007

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