GENERAL INFO

Title: 000033401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 Cl 3 N 5 O 2
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: -2193.73667066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2763 2.6281 -0.0136 2.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6788 -149.1579 -131.1367 -0.3615 -7.0336 -0.1227

JOB |

Energies

Energy Value Units
SCF Done: -2193.73669111 Eh
Zero-point correction 0.269427 Eh
Thermal correction to Energy 0.292489 Eh
Thermal correction to Enthalpy 0.293433 Eh
Thermal correction to Gibbs Free Energy 0.213910 Eh
Sum of electronic and zero-point Energies -2193.467264 Eh
Sum of electronic and thermal Energies -2193.444202 Eh
Sum of electronic and thermal Enthalpies -2193.443258 Eh
Sum of electronic and thermal Free Energies -2193.522782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3837 -2.6146 0.0087 2.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7286 -146.6751 -131.1448 1.4833 7.0261 0.1255

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