GENERAL INFO

Title: 000177177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5 O 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: -776.131574939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2165 0.1676 0.7949 1.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5310 -108.8694 -100.1296 10.3607 2.9734 -2.2112

JOB |

Energies

Energy Value Units
SCF Done: -776.131671491 Eh
Zero-point correction 0.255639 Eh
Thermal correction to Energy 0.272027 Eh
Thermal correction to Enthalpy 0.272971 Eh
Thermal correction to Gibbs Free Energy 0.210610 Eh
Sum of electronic and zero-point Energies -775.876032 Eh
Sum of electronic and thermal Energies -775.859645 Eh
Sum of electronic and thermal Enthalpies -775.858700 Eh
Sum of electronic and thermal Free Energies -775.921061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2346 -0.0676 0.7818 1.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6314 -108.2630 -100.9386 9.8354 -4.0494 3.4106

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