GENERAL INFO

Title: 000150780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 3 O 2
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: -587.310614141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5517 -3.3668 -0.2681 4.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7242 -69.6549 -72.4828 -10.7242 8.7198 -8.2202

JOB |

Energies

Energy Value Units
SCF Done: -587.310605588 Eh
Zero-point correction 0.182808 Eh
Thermal correction to Energy 0.194950 Eh
Thermal correction to Enthalpy 0.195894 Eh
Thermal correction to Gibbs Free Energy 0.143610 Eh
Sum of electronic and zero-point Energies -587.127797 Eh
Sum of electronic and thermal Energies -587.115656 Eh
Sum of electronic and thermal Enthalpies -587.114712 Eh
Sum of electronic and thermal Free Energies -587.166996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7368 -2.9584 -1.2946 4.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9841 -64.0328 -76.8504 -12.8539 4.6206 -6.4127

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