GENERAL INFO

Title: 000032702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 3 N 5
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: -2041.04843049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7511 -6.4799 -0.6025 6.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2097 -132.9211 -123.3554 12.2238 0.4803 -0.8959

JOB |

Energies

Energy Value Units
SCF Done: -2041.04836941 Eh
Zero-point correction 0.214836 Eh
Thermal correction to Energy 0.233819 Eh
Thermal correction to Enthalpy 0.234763 Eh
Thermal correction to Gibbs Free Energy 0.164997 Eh
Sum of electronic and zero-point Energies -2040.833533 Eh
Sum of electronic and thermal Energies -2040.814550 Eh
Sum of electronic and thermal Enthalpies -2040.813606 Eh
Sum of electronic and thermal Free Energies -2040.883372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2091 5.6800 -0.5946 6.5509

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5515 -141.4708 -123.2975 15.6585 -0.2333 0.3065

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