GENERAL INFO

Title: 000200842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Cl 1 N 5 O 1 P 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: -1499.86973371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8833 1.3012 0.9814 5.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7550 -109.5008 -111.1901 14.4100 -9.0582 6.7740

JOB |

Energies

Energy Value Units
SCF Done: -1499.86972189 Eh
Zero-point correction 0.221897 Eh
Thermal correction to Energy 0.240044 Eh
Thermal correction to Enthalpy 0.240988 Eh
Thermal correction to Gibbs Free Energy 0.173250 Eh
Sum of electronic and zero-point Energies -1499.647825 Eh
Sum of electronic and thermal Energies -1499.629678 Eh
Sum of electronic and thermal Enthalpies -1499.628734 Eh
Sum of electronic and thermal Free Energies -1499.696472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0087 0.3394 1.1391 5.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2815 -114.1861 -104.8447 16.3179 -2.2013 5.0666

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