GENERAL INFO

Title: 000062372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 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: -429.252930021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2056 5.4233 -0.0010 6.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9617 -39.3810 -39.8881 7.5103 -0.0094 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -429.252931068 Eh
Zero-point correction 0.062418 Eh
Thermal correction to Energy 0.068675 Eh
Thermal correction to Enthalpy 0.069619 Eh
Thermal correction to Gibbs Free Energy 0.031932 Eh
Sum of electronic and zero-point Energies -429.190513 Eh
Sum of electronic and thermal Energies -429.184256 Eh
Sum of electronic and thermal Enthalpies -429.183312 Eh
Sum of electronic and thermal Free Energies -429.220999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3970 -5.2693 0.0010 6.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7272 -40.3886 -39.8882 -7.0983 0.0091 -0.0027

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