GENERAL INFO

Title: 000180883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1575.75268190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5628 -1.1375 -1.6824 8.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3552 -92.1099 -137.9263 -1.1559 -9.0668 -10.4258

JOB |

Energies

Energy Value Units
SCF Done: -1575.75269825 Eh
Zero-point correction 0.307795 Eh
Thermal correction to Energy 0.329855 Eh
Thermal correction to Enthalpy 0.330800 Eh
Thermal correction to Gibbs Free Energy 0.254653 Eh
Sum of electronic and zero-point Energies -1575.444903 Eh
Sum of electronic and thermal Energies -1575.422843 Eh
Sum of electronic and thermal Enthalpies -1575.421899 Eh
Sum of electronic and thermal Free Energies -1575.498045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1521 0.1430 -1.3809 9.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1705 -97.0940 -134.4082 -3.0699 3.4685 17.7989

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