GENERAL INFO

Title: 000050379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -662.370157875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2745 -2.3612 -1.6188 3.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4996 -82.3170 -75.8000 -15.0180 -15.6356 0.0491

JOB |

Energies

Energy Value Units
SCF Done: -662.370164059 Eh
Zero-point correction 0.185109 Eh
Thermal correction to Energy 0.199202 Eh
Thermal correction to Enthalpy 0.200146 Eh
Thermal correction to Gibbs Free Energy 0.141846 Eh
Sum of electronic and zero-point Energies -662.185055 Eh
Sum of electronic and thermal Energies -662.170962 Eh
Sum of electronic and thermal Enthalpies -662.170018 Eh
Sum of electronic and thermal Free Energies -662.228318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2558 -2.4800 -1.4592 3.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6726 -82.7880 -75.8482 -15.6475 -14.4462 0.2741

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