GENERAL INFO

Title: 000240808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClN4
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: -1103.93495082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1124 0.1425 0.0319 2.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6860 -79.1982 -106.2580 -4.7594 0.0743 0.2325

JOB |

Energies

Energy Value Units
SCF Done: -1103.93494597 Eh
Zero-point correction 0.205471 Eh
Thermal correction to Energy 0.219242 Eh
Thermal correction to Enthalpy 0.220187 Eh
Thermal correction to Gibbs Free Energy 0.163828 Eh
Sum of electronic and zero-point Energies -1103.729475 Eh
Sum of electronic and thermal Energies -1103.715704 Eh
Sum of electronic and thermal Enthalpies -1103.714759 Eh
Sum of electronic and thermal Free Energies -1103.771118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1170 0.0472 0.0090 2.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6020 -78.8212 -106.2646 -3.0950 0.0227 -0.0072

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