GENERAL INFO

Title: 000050574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 N 6 O 1
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: -1327.61211837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7199 -2.1555 -2.8089 3.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4361 -143.0720 -122.3250 -10.9875 -14.3172 0.6288

JOB |

Energies

Energy Value Units
SCF Done: -1327.61207914 Eh
Zero-point correction 0.245996 Eh
Thermal correction to Energy 0.265110 Eh
Thermal correction to Enthalpy 0.266054 Eh
Thermal correction to Gibbs Free Energy 0.194536 Eh
Sum of electronic and zero-point Energies -1327.366083 Eh
Sum of electronic and thermal Energies -1327.346969 Eh
Sum of electronic and thermal Enthalpies -1327.346025 Eh
Sum of electronic and thermal Free Energies -1327.417543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1208 -1.9578 -2.8227 3.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8248 -139.6904 -122.1240 -15.2517 -15.0460 2.2069

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