GENERAL INFO

Title: 000118377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93112
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: -1157.96182242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8097 0.2398 -0.2247 6.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3301 -104.7697 -95.4125 4.3033 -5.2950 -10.7990

JOB |

Energies

Energy Value Units
SCF Done: -1157.96179007 Eh
Zero-point correction 0.198464 Eh
Thermal correction to Energy 0.213548 Eh
Thermal correction to Enthalpy 0.214493 Eh
Thermal correction to Gibbs Free Energy 0.154506 Eh
Sum of electronic and zero-point Energies -1157.763326 Eh
Sum of electronic and thermal Energies -1157.748242 Eh
Sum of electronic and thermal Enthalpies -1157.747297 Eh
Sum of electronic and thermal Free Energies -1157.807284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8175 -0.0685 0.0121 6.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3749 -87.7809 -111.8395 6.3199 -0.1023 0.0285

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