GENERAL INFO

Title: 000270912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3O2
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: -548.008743296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9980 2.6526 0.0030 3.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0101 -56.6403 -66.3616 -2.8201 0.0000 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -548.008738517 Eh
Zero-point correction 0.153755 Eh
Thermal correction to Energy 0.164920 Eh
Thermal correction to Enthalpy 0.165865 Eh
Thermal correction to Gibbs Free Energy 0.117242 Eh
Sum of electronic and zero-point Energies -547.854983 Eh
Sum of electronic and thermal Energies -547.843818 Eh
Sum of electronic and thermal Enthalpies -547.842874 Eh
Sum of electronic and thermal Free Energies -547.891497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0307 2.6277 0.0019 3.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9573 -56.5593 -66.3616 -2.8095 0.0019 -0.0075

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