GENERAL INFO

Title: 000276391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClN4O4
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: -1405.67967383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5672 3.2339 -1.2540 5.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8915 -128.6174 -123.9660 16.9459 -5.2638 -1.7085

JOB |

Energies

Energy Value Units
SCF Done: -1405.67968061 Eh
Zero-point correction 0.246654 Eh
Thermal correction to Energy 0.264290 Eh
Thermal correction to Enthalpy 0.265234 Eh
Thermal correction to Gibbs Free Energy 0.200698 Eh
Sum of electronic and zero-point Energies -1405.433027 Eh
Sum of electronic and thermal Energies -1405.415390 Eh
Sum of electronic and thermal Enthalpies -1405.414446 Eh
Sum of electronic and thermal Free Energies -1405.478982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8300 -2.2620 -2.1072 5.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9020 -125.8000 -123.8720 16.4074 9.5800 0.9821

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