GENERAL INFO

Title: 000031085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 2 N 5 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: -1734.15742380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5197 -0.4136 -2.2617 2.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4549 -125.5819 -129.1614 4.4578 -2.1086 -1.0840

JOB |

Energies

Energy Value Units
SCF Done: -1734.15743817 Eh
Zero-point correction 0.266165 Eh
Thermal correction to Energy 0.286065 Eh
Thermal correction to Enthalpy 0.287010 Eh
Thermal correction to Gibbs Free Energy 0.216562 Eh
Sum of electronic and zero-point Energies -1733.891273 Eh
Sum of electronic and thermal Energies -1733.871373 Eh
Sum of electronic and thermal Enthalpies -1733.870429 Eh
Sum of electronic and thermal Free Energies -1733.940876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5767 0.6730 -2.1585 2.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4208 -125.7984 -129.0317 5.3269 2.1211 0.7125

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