GENERAL INFO

Title: 000183251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 1 N 2 O 5
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: -1290.43178649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0651 2.4090 -0.0936 3.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0996 -107.5533 -106.7258 -0.9679 7.8348 1.7338

JOB |

Energies

Energy Value Units
SCF Done: -1290.43179250 Eh
Zero-point correction 0.132628 Eh
Thermal correction to Energy 0.148672 Eh
Thermal correction to Enthalpy 0.149616 Eh
Thermal correction to Gibbs Free Energy 0.087031 Eh
Sum of electronic and zero-point Energies -1290.299164 Eh
Sum of electronic and thermal Energies -1290.283120 Eh
Sum of electronic and thermal Enthalpies -1290.282176 Eh
Sum of electronic and thermal Free Energies -1290.344761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9682 2.5247 0.1550 3.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0192 -109.7155 -106.9691 -3.1461 7.0982 1.7638

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