GENERAL INFO

Title: 000003368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 F 1 N 5 O 7 P 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -1628.68947049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3064 -3.1690 0.9052 3.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6248 -163.3524 -141.1065 27.9232 22.1710 -9.7863

JOB |

Energies

Energy Value Units
SCF Done: -1628.68951770 Eh
Zero-point correction 0.256586 Eh
Thermal correction to Energy 0.280184 Eh
Thermal correction to Enthalpy 0.281128 Eh
Thermal correction to Gibbs Free Energy 0.201139 Eh
Sum of electronic and zero-point Energies -1628.432931 Eh
Sum of electronic and thermal Energies -1628.409333 Eh
Sum of electronic and thermal Enthalpies -1628.408389 Eh
Sum of electronic and thermal Free Energies -1628.488379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0822 -3.1333 1.0617 3.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9490 -160.1133 -141.1077 31.7115 20.7171 -8.8576

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