GENERAL INFO

Title: 000020039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15139
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: -812.045629734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0943 -0.9305 0.5914 1.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1383 -99.0073 -97.5568 18.9944 -3.5649 0.3221

JOB |

Energies

Energy Value Units
SCF Done: -812.045640077 Eh
Zero-point correction 0.236673 Eh
Thermal correction to Energy 0.251183 Eh
Thermal correction to Enthalpy 0.252127 Eh
Thermal correction to Gibbs Free Energy 0.194045 Eh
Sum of electronic and zero-point Energies -811.808968 Eh
Sum of electronic and thermal Energies -811.794457 Eh
Sum of electronic and thermal Enthalpies -811.793513 Eh
Sum of electronic and thermal Free Energies -811.851596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0976 1.0389 0.3675 1.1063

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6911 -99.3311 -97.5946 19.1142 -1.0575 0.6711

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