GENERAL INFO

Title: 000003044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 2
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: -812.047925141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1384 -1.5224 -1.3855 5.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3159 -98.9510 -103.4539 -5.1988 1.4430 -4.3366

JOB |

Energies

Energy Value Units
SCF Done: -812.048017110 Eh
Zero-point correction 0.235322 Eh
Thermal correction to Energy 0.250155 Eh
Thermal correction to Enthalpy 0.251099 Eh
Thermal correction to Gibbs Free Energy 0.193010 Eh
Sum of electronic and zero-point Energies -811.812695 Eh
Sum of electronic and thermal Energies -811.797862 Eh
Sum of electronic and thermal Enthalpies -811.796918 Eh
Sum of electronic and thermal Free Energies -811.855007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1695 1.8546 0.6900 5.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6007 -101.8665 -100.7216 5.0824 -1.7848 -4.7142

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