GENERAL INFO

Title: 000075619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -700.532120209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9405 -1.5968 -5.5741 7.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8754 -77.7950 -85.6141 -1.9289 4.5224 3.7393

JOB |

Energies

Energy Value Units
SCF Done: -700.532119789 Eh
Zero-point correction 0.192545 Eh
Thermal correction to Energy 0.205851 Eh
Thermal correction to Enthalpy 0.206796 Eh
Thermal correction to Gibbs Free Energy 0.149915 Eh
Sum of electronic and zero-point Energies -700.339575 Eh
Sum of electronic and thermal Energies -700.326268 Eh
Sum of electronic and thermal Enthalpies -700.325324 Eh
Sum of electronic and thermal Free Energies -700.382205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1737 1.7957 -5.2951 7.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6517 -78.4405 -86.6052 -3.0478 -3.9897 -4.0517

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