GENERAL INFO

Title: 000035793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1085.71978883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1695 -0.8444 0.0267 1.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9334 -84.0544 -94.4400 -4.4287 -1.4472 -4.5023

JOB |

Energies

Energy Value Units
SCF Done: -1085.71977903 Eh
Zero-point correction 0.188182 Eh
Thermal correction to Energy 0.201577 Eh
Thermal correction to Enthalpy 0.202521 Eh
Thermal correction to Gibbs Free Energy 0.147029 Eh
Sum of electronic and zero-point Energies -1085.531597 Eh
Sum of electronic and thermal Energies -1085.518202 Eh
Sum of electronic and thermal Enthalpies -1085.517258 Eh
Sum of electronic and thermal Free Energies -1085.572750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1169 0.8895 0.2064 1.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1484 -82.2380 -96.0400 1.3715 2.3661 -1.0943

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