GENERAL INFO

Title: 000189893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 1 N 5 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: -1536.06011095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2368 -2.0562 -3.2594 4.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6363 -160.6858 -134.2506 -7.3053 -1.8335 -0.7011

JOB |

Energies

Energy Value Units
SCF Done: -1536.06000956 Eh
Zero-point correction 0.263465 Eh
Thermal correction to Energy 0.285243 Eh
Thermal correction to Enthalpy 0.286187 Eh
Thermal correction to Gibbs Free Energy 0.209285 Eh
Sum of electronic and zero-point Energies -1535.796545 Eh
Sum of electronic and thermal Energies -1535.774767 Eh
Sum of electronic and thermal Enthalpies -1535.773822 Eh
Sum of electronic and thermal Free Energies -1535.850724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4435 1.7893 3.6029 4.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5810 -152.8779 -135.9435 12.2849 3.4138 -2.6943

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