GENERAL INFO

Title: 000219877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5O
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: -620.333931561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7768 -1.9438 0.3696 4.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2023 -68.3151 -77.6235 17.8453 -4.4307 -1.0935

JOB |

Energies

Energy Value Units
SCF Done: -620.333923095 Eh
Zero-point correction 0.169512 Eh
Thermal correction to Energy 0.180441 Eh
Thermal correction to Enthalpy 0.181386 Eh
Thermal correction to Gibbs Free Energy 0.132310 Eh
Sum of electronic and zero-point Energies -620.164411 Eh
Sum of electronic and thermal Energies -620.153482 Eh
Sum of electronic and thermal Enthalpies -620.152538 Eh
Sum of electronic and thermal Free Energies -620.201613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7607 -1.9978 0.2074 4.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4916 -67.9840 -77.6162 18.6181 -0.5547 -0.2838

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