GENERAL INFO

Title: 000072217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 3 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: -1197.91899493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0848 -3.3884 4.1303 5.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1334 -114.6195 -100.6659 17.2075 10.5073 2.7273

JOB |

Energies

Energy Value Units
SCF Done: -1197.91896400 Eh
Zero-point correction 0.189336 Eh
Thermal correction to Energy 0.204273 Eh
Thermal correction to Enthalpy 0.205217 Eh
Thermal correction to Gibbs Free Energy 0.145463 Eh
Sum of electronic and zero-point Energies -1197.729628 Eh
Sum of electronic and thermal Energies -1197.714691 Eh
Sum of electronic and thermal Enthalpies -1197.713747 Eh
Sum of electronic and thermal Free Energies -1197.773501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6399 -3.6503 3.8478 5.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7312 -120.2336 -99.7347 11.5731 13.1122 1.7531

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