GENERAL INFO

Title: 000009087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 O 3
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: -623.152853548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7134 0.5334 -2.4570 3.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3917 -67.3308 -73.3410 0.7594 -11.3345 3.3814

JOB |

Energies

Energy Value Units
SCF Done: -623.152812981 Eh
Zero-point correction 0.155358 Eh
Thermal correction to Energy 0.167863 Eh
Thermal correction to Enthalpy 0.168807 Eh
Thermal correction to Gibbs Free Energy 0.114658 Eh
Sum of electronic and zero-point Energies -622.997455 Eh
Sum of electronic and thermal Energies -622.984950 Eh
Sum of electronic and thermal Enthalpies -622.984006 Eh
Sum of electronic and thermal Free Energies -623.038155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6054 0.2610 -2.6132 3.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0543 -66.2786 -75.0890 -2.1771 11.2782 -1.0550

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