GENERAL INFO

Title: 000084585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 1 O 4 P 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: -1941.41782242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4344 -3.3699 1.9438 8.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3342 -121.3966 -128.8523 10.6479 5.3098 0.7831

JOB |

Energies

Energy Value Units
SCF Done: -1941.41777840 Eh
Zero-point correction 0.198833 Eh
Thermal correction to Energy 0.218385 Eh
Thermal correction to Enthalpy 0.219329 Eh
Thermal correction to Gibbs Free Energy 0.146294 Eh
Sum of electronic and zero-point Energies -1941.218946 Eh
Sum of electronic and thermal Energies -1941.199393 Eh
Sum of electronic and thermal Enthalpies -1941.198449 Eh
Sum of electronic and thermal Free Energies -1941.271484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9930 -0.1208 -2.5506 8.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0460 -117.5336 -127.4272 -7.8398 0.4277 3.7222

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