GENERAL INFO

Title: 000192778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 4 O 2 P 1
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: -1137.67982894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6935 -2.1796 4.3859 4.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1091 -97.6296 -124.4278 -0.1410 -6.4992 -3.9995

JOB |

Energies

Energy Value Units
SCF Done: -1137.67971588 Eh
Zero-point correction 0.254718 Eh
Thermal correction to Energy 0.272994 Eh
Thermal correction to Enthalpy 0.273938 Eh
Thermal correction to Gibbs Free Energy 0.206320 Eh
Sum of electronic and zero-point Energies -1137.424998 Eh
Sum of electronic and thermal Energies -1137.406722 Eh
Sum of electronic and thermal Enthalpies -1137.405778 Eh
Sum of electronic and thermal Free Energies -1137.473396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4976 -2.5595 -4.2035 4.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9174 -97.4380 -123.7036 0.2804 -5.5903 1.4204

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