GENERAL INFO

Title: 000247265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17Cl2N5O2
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: -1924.68387925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9185 -0.4727 -0.2735 4.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3519 -142.5430 -166.1465 5.9617 2.2364 9.1227

JOB |

Energies

Energy Value Units
SCF Done: -1924.68394312 Eh
Zero-point correction 0.312348 Eh
Thermal correction to Energy 0.335415 Eh
Thermal correction to Enthalpy 0.336359 Eh
Thermal correction to Gibbs Free Energy 0.255417 Eh
Sum of electronic and zero-point Energies -1924.371595 Eh
Sum of electronic and thermal Energies -1924.348528 Eh
Sum of electronic and thermal Enthalpies -1924.347584 Eh
Sum of electronic and thermal Free Energies -1924.428526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9323 0.3333 0.2453 4.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.7720 -147.9643 -160.5174 -4.9235 -2.7958 13.6461

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