GENERAL INFO

Title: 000086063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -661.111555850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2618 6.0576 2.1012 7.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6947 -80.1997 -78.0732 6.3117 0.6090 2.6915

JOB |

Energies

Energy Value Units
SCF Done: -661.111588576 Eh
Zero-point correction 0.163135 Eh
Thermal correction to Energy 0.175389 Eh
Thermal correction to Enthalpy 0.176333 Eh
Thermal correction to Gibbs Free Energy 0.123078 Eh
Sum of electronic and zero-point Energies -660.948453 Eh
Sum of electronic and thermal Energies -660.936200 Eh
Sum of electronic and thermal Enthalpies -660.935256 Eh
Sum of electronic and thermal Free Energies -660.988510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4641 -6.3492 2.3150 7.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8259 -79.4287 -77.9539 6.6618 -0.2892 -2.4819

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