GENERAL INFO

Title: 000214763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10ClN3
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: -896.376410153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7336 1.2439 -1.9573 7.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6039 -68.1146 -72.9646 2.2212 -1.4629 -0.9792

JOB |

Energies

Energy Value Units
SCF Done: -896.376402497 Eh
Zero-point correction 0.164070 Eh
Thermal correction to Energy 0.175662 Eh
Thermal correction to Enthalpy 0.176606 Eh
Thermal correction to Gibbs Free Energy 0.126030 Eh
Sum of electronic and zero-point Energies -896.212332 Eh
Sum of electronic and thermal Energies -896.200741 Eh
Sum of electronic and thermal Enthalpies -896.199796 Eh
Sum of electronic and thermal Free Energies -896.250372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1214 0.0372 0.0134 7.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2693 -67.2159 -72.8808 0.5042 1.5273 -0.2498

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