GENERAL INFO

Title: 000021132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 4 O 4
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: -1366.29776714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4534 -3.7199 -0.5789 7.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8201 -113.7807 -114.1006 -30.4299 -1.4851 1.8253

JOB |

Energies

Energy Value Units
SCF Done: -1366.29776257 Eh
Zero-point correction 0.214591 Eh
Thermal correction to Energy 0.232839 Eh
Thermal correction to Enthalpy 0.233783 Eh
Thermal correction to Gibbs Free Energy 0.163478 Eh
Sum of electronic and zero-point Energies -1366.083171 Eh
Sum of electronic and thermal Energies -1366.064923 Eh
Sum of electronic and thermal Enthalpies -1366.063979 Eh
Sum of electronic and thermal Free Energies -1366.134285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4400 3.7779 -0.2752 7.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4696 -113.1411 -114.5654 -28.3445 -2.8868 -2.4619

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