GENERAL INFO

Title: 000212706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6ClN5O
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: -1002.46574473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6786 2.5457 -0.1135 5.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7346 -55.6685 -79.3337 -10.1747 0.1207 -0.0917

JOB |

Energies

Energy Value Units
SCF Done: -1002.46573935 Eh
Zero-point correction 0.125933 Eh
Thermal correction to Energy 0.137084 Eh
Thermal correction to Enthalpy 0.138028 Eh
Thermal correction to Gibbs Free Energy 0.088670 Eh
Sum of electronic and zero-point Energies -1002.339807 Eh
Sum of electronic and thermal Energies -1002.328656 Eh
Sum of electronic and thermal Enthalpies -1002.327711 Eh
Sum of electronic and thermal Free Energies -1002.377069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2147 -1.0912 -0.0092 5.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4376 -51.2344 -79.3313 2.0226 -0.0419 0.0116

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