GENERAL INFO

Title: 000265453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10ClN5O2
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: -1156.05216170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6027 1.3734 -1.3748 4.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3742 -98.7066 -96.5143 10.3262 3.0888 -5.9611

JOB |

Energies

Energy Value Units
SCF Done: -1156.05217554 Eh
Zero-point correction 0.184545 Eh
Thermal correction to Energy 0.199701 Eh
Thermal correction to Enthalpy 0.200646 Eh
Thermal correction to Gibbs Free Energy 0.140840 Eh
Sum of electronic and zero-point Energies -1155.867631 Eh
Sum of electronic and thermal Energies -1155.852474 Eh
Sum of electronic and thermal Enthalpies -1155.851530 Eh
Sum of electronic and thermal Free Energies -1155.911335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5779 1.1104 -1.6490 4.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2449 -101.2256 -94.6571 9.7467 -0.4444 -5.0172

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