GENERAL INFO

Title: 000161383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 1 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: -1079.74710204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0629 -4.7351 0.4428 6.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6167 -103.0439 -87.9419 6.6946 5.5541 0.7396

JOB |

Energies

Energy Value Units
SCF Done: -1079.74713055 Eh
Zero-point correction 0.160194 Eh
Thermal correction to Energy 0.172838 Eh
Thermal correction to Enthalpy 0.173782 Eh
Thermal correction to Gibbs Free Energy 0.120111 Eh
Sum of electronic and zero-point Energies -1079.586937 Eh
Sum of electronic and thermal Energies -1079.574292 Eh
Sum of electronic and thermal Enthalpies -1079.573348 Eh
Sum of electronic and thermal Free Energies -1079.627020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4133 4.2380 -0.9917 6.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2827 -100.8367 -88.4183 -7.8927 -4.6778 3.0121

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