GENERAL INFO

Title: 000278797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O3
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: -887.097061476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3481 -5.3977 -1.1618 11.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0073 -105.8972 -95.7728 -3.4176 0.1379 -0.4934

JOB |

Energies

Energy Value Units
SCF Done: -887.097083551 Eh
Zero-point correction 0.237420 Eh
Thermal correction to Energy 0.253837 Eh
Thermal correction to Enthalpy 0.254781 Eh
Thermal correction to Gibbs Free Energy 0.190660 Eh
Sum of electronic and zero-point Energies -886.859664 Eh
Sum of electronic and thermal Energies -886.843247 Eh
Sum of electronic and thermal Enthalpies -886.842302 Eh
Sum of electronic and thermal Free Energies -886.906424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1937 5.5642 -1.6440 11.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1887 -105.7341 -96.0365 -0.5561 1.9434 1.7448

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