GENERAL INFO

Title: 000097205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 1 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: -1157.97829589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2416 -2.0127 0.2096 3.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2333 -94.2322 -111.8000 11.3310 1.3098 0.4201

JOB |

Energies

Energy Value Units
SCF Done: -1157.97840915 Eh
Zero-point correction 0.198945 Eh
Thermal correction to Energy 0.213867 Eh
Thermal correction to Enthalpy 0.214811 Eh
Thermal correction to Gibbs Free Energy 0.155254 Eh
Sum of electronic and zero-point Energies -1157.779464 Eh
Sum of electronic and thermal Energies -1157.764542 Eh
Sum of electronic and thermal Enthalpies -1157.763598 Eh
Sum of electronic and thermal Free Energies -1157.823156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4506 1.6426 -0.0561 3.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9282 -90.7582 -111.8245 -13.2175 -0.0980 0.4078

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