GENERAL INFO

Title: 000034941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 1 N 5
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: -967.746994505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5789 3.0560 -1.1006 4.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2779 -72.7404 -78.8352 -9.0038 3.6543 5.6672

JOB |

Energies

Energy Value Units
SCF Done: -967.747011947 Eh
Zero-point correction 0.171275 Eh
Thermal correction to Energy 0.183683 Eh
Thermal correction to Enthalpy 0.184628 Eh
Thermal correction to Gibbs Free Energy 0.129835 Eh
Sum of electronic and zero-point Energies -967.575737 Eh
Sum of electronic and thermal Energies -967.563329 Eh
Sum of electronic and thermal Enthalpies -967.562384 Eh
Sum of electronic and thermal Free Energies -967.617177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2416 2.4574 0.8093 4.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6196 -67.9461 -77.7313 8.5349 4.1800 -4.5058

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