GENERAL INFO

Title: 000255442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156532
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: -548.100421487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2693 0.3050 -0.0681 7.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5681 -77.7573 -66.1749 5.7472 -0.1438 0.4381

JOB |

Energies

Energy Value Units
SCF Done: -548.100427962 Eh
Zero-point correction 0.155879 Eh
Thermal correction to Energy 0.167004 Eh
Thermal correction to Enthalpy 0.167948 Eh
Thermal correction to Gibbs Free Energy 0.118917 Eh
Sum of electronic and zero-point Energies -547.944549 Eh
Sum of electronic and thermal Energies -547.933424 Eh
Sum of electronic and thermal Enthalpies -547.932480 Eh
Sum of electronic and thermal Free Energies -547.981511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2725 0.2287 0.0038 7.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1931 -77.6568 -66.1584 -6.2533 0.0019 -0.0073

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