GENERAL INFO

Title: 000096850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5 O 6
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: -1151.84572442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7106 -9.4186 0.8920 13.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0345 -111.3350 -128.6404 8.4096 -6.8365 3.1990

JOB |

Energies

Energy Value Units
SCF Done: -1151.84567253 Eh
Zero-point correction 0.278616 Eh
Thermal correction to Energy 0.299560 Eh
Thermal correction to Enthalpy 0.300504 Eh
Thermal correction to Gibbs Free Energy 0.229289 Eh
Sum of electronic and zero-point Energies -1151.567057 Eh
Sum of electronic and thermal Energies -1151.546112 Eh
Sum of electronic and thermal Enthalpies -1151.545168 Eh
Sum of electronic and thermal Free Energies -1151.616383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9466 -9.2006 -0.4715 13.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5543 -111.0633 -128.1274 -9.4200 -6.2354 -2.9139

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