GENERAL INFO

Title: 000018326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13597
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: -967.733552174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8485 -4.3863 -0.0049 5.8353

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8099 -73.4266 -78.8958 -11.9124 0.0250 -0.0362

JOB |

Energies

Energy Value Units
SCF Done: -967.733564951 Eh
Zero-point correction 0.170048 Eh
Thermal correction to Energy 0.182903 Eh
Thermal correction to Enthalpy 0.183847 Eh
Thermal correction to Gibbs Free Energy 0.128076 Eh
Sum of electronic and zero-point Energies -967.563517 Eh
Sum of electronic and thermal Energies -967.550662 Eh
Sum of electronic and thermal Enthalpies -967.549718 Eh
Sum of electronic and thermal Free Energies -967.605489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8860 3.1909 -0.0061 5.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4603 -66.2210 -78.8956 -9.6618 -0.0214 0.0447

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