GENERAL INFO

Title: 000081874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 2 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: -607.233796345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0498 -0.1306 0.9504 1.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6895 -80.4615 -70.5507 -0.5154 4.8941 -0.8621

JOB |

Energies

Energy Value Units
SCF Done: -607.233766251 Eh
Zero-point correction 0.171958 Eh
Thermal correction to Energy 0.183585 Eh
Thermal correction to Enthalpy 0.184530 Eh
Thermal correction to Gibbs Free Energy 0.134159 Eh
Sum of electronic and zero-point Energies -607.061808 Eh
Sum of electronic and thermal Energies -607.050181 Eh
Sum of electronic and thermal Enthalpies -607.049237 Eh
Sum of electronic and thermal Free Energies -607.099608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0969 0.1132 0.8981 1.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2514 -80.4752 -71.1146 -0.5031 -5.1093 0.7596

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