GENERAL INFO

Title: 000038683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24759
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: -1085.72114307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9659 -0.8335 0.0003 3.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8452 -89.9316 -96.7240 -15.8363 0.0141 -0.0404

JOB |

Energies

Energy Value Units
SCF Done: -1085.72113827 Eh
Zero-point correction 0.187359 Eh
Thermal correction to Energy 0.200786 Eh
Thermal correction to Enthalpy 0.201730 Eh
Thermal correction to Gibbs Free Energy 0.146636 Eh
Sum of electronic and zero-point Energies -1085.533779 Eh
Sum of electronic and thermal Energies -1085.520352 Eh
Sum of electronic and thermal Enthalpies -1085.519408 Eh
Sum of electronic and thermal Free Energies -1085.574503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9710 0.8153 0.0011 3.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6914 -90.1453 -96.7240 16.1723 0.0071 -0.0300

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