GENERAL INFO

Title: 000235481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClN5O4
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: -1421.71261995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2491 5.4333 -0.4880 6.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5064 -135.2231 -126.1694 10.5158 -3.3302 -4.3103

JOB |

Energies

Energy Value Units
SCF Done: -1421.71257536 Eh
Zero-point correction 0.234717 Eh
Thermal correction to Energy 0.252155 Eh
Thermal correction to Enthalpy 0.253099 Eh
Thermal correction to Gibbs Free Energy 0.189026 Eh
Sum of electronic and zero-point Energies -1421.477858 Eh
Sum of electronic and thermal Energies -1421.460421 Eh
Sum of electronic and thermal Enthalpies -1421.459476 Eh
Sum of electronic and thermal Free Energies -1421.523550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4591 -5.0311 -1.7445 6.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6626 -134.6190 -121.8005 5.7354 10.7235 0.7781

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