GENERAL INFO

Title: 000256196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N4O
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: -641.099332397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7576 0.3456 -0.0446 4.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0607 -81.1082 -85.6618 10.6361 -10.0879 0.3121

JOB |

Energies

Energy Value Units
SCF Done: -641.099337755 Eh
Zero-point correction 0.161829 Eh
Thermal correction to Energy 0.173145 Eh
Thermal correction to Enthalpy 0.174089 Eh
Thermal correction to Gibbs Free Energy 0.122860 Eh
Sum of electronic and zero-point Energies -640.937508 Eh
Sum of electronic and thermal Energies -640.926193 Eh
Sum of electronic and thermal Enthalpies -640.925248 Eh
Sum of electronic and thermal Free Energies -640.976478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7683 0.0895 0.0989 4.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7972 -81.2477 -84.4485 -13.8087 -3.6025 -2.7759

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