GENERAL INFO

Title: 000039214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Cl 1 N 6 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: -1288.61509737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9235 2.1538 1.1248 2.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9723 -123.7163 -111.2192 -9.8506 -2.8946 1.6435

JOB |

Energies

Energy Value Units
SCF Done: -1288.61510313 Eh
Zero-point correction 0.233027 Eh
Thermal correction to Energy 0.250550 Eh
Thermal correction to Enthalpy 0.251494 Eh
Thermal correction to Gibbs Free Energy 0.184768 Eh
Sum of electronic and zero-point Energies -1288.382076 Eh
Sum of electronic and thermal Energies -1288.364553 Eh
Sum of electronic and thermal Enthalpies -1288.363609 Eh
Sum of electronic and thermal Free Energies -1288.430335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1353 -2.1124 1.0030 2.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9002 -126.0536 -111.5289 -9.6058 2.5106 -1.6304

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