GENERAL INFO

Title: 000200647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 1 N 2 O 3
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: -1141.51625528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7593 -0.5688 1.1035 1.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6758 -108.2167 -89.7618 -4.8672 -0.0316 1.2549

JOB |

Energies

Energy Value Units
SCF Done: -1141.51626530 Eh
Zero-point correction 0.152562 Eh
Thermal correction to Energy 0.164988 Eh
Thermal correction to Enthalpy 0.165932 Eh
Thermal correction to Gibbs Free Energy 0.113049 Eh
Sum of electronic and zero-point Energies -1141.363703 Eh
Sum of electronic and thermal Energies -1141.351278 Eh
Sum of electronic and thermal Enthalpies -1141.350333 Eh
Sum of electronic and thermal Free Energies -1141.403217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8813 0.2606 1.1281 1.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5870 -109.6086 -89.9655 -0.7347 0.1423 -2.1035

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