GENERAL INFO

Title: 000250430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O
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: -604.251119002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2760 1.2302 0.0486 3.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4093 -64.8294 -83.2126 -8.6983 -0.6517 -0.7121

JOB |

Energies

Energy Value Units
SCF Done: -604.251118134 Eh
Zero-point correction 0.176658 Eh
Thermal correction to Energy 0.189549 Eh
Thermal correction to Enthalpy 0.190493 Eh
Thermal correction to Gibbs Free Energy 0.136374 Eh
Sum of electronic and zero-point Energies -604.074461 Eh
Sum of electronic and thermal Energies -604.061570 Eh
Sum of electronic and thermal Enthalpies -604.060625 Eh
Sum of electronic and thermal Free Energies -604.114744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2874 1.1990 0.0569 3.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4351 -65.0148 -83.2222 -8.0853 -0.7016 -0.5761

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