GENERAL INFO

Title: 000171815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Cl 1 N 3 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: -971.560995398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4621 4.5755 -0.4999 4.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0202 -79.9318 -78.3489 -16.6838 -1.5585 -1.1376

JOB |

Energies

Energy Value Units
SCF Done: -971.560976236 Eh
Zero-point correction 0.170400 Eh
Thermal correction to Energy 0.182508 Eh
Thermal correction to Enthalpy 0.183452 Eh
Thermal correction to Gibbs Free Energy 0.129984 Eh
Sum of electronic and zero-point Energies -971.390576 Eh
Sum of electronic and thermal Energies -971.378469 Eh
Sum of electronic and thermal Enthalpies -971.377524 Eh
Sum of electronic and thermal Free Energies -971.430993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2964 -4.6152 0.0978 4.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3610 -79.1018 -78.1144 19.0839 3.0211 -0.6574

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