GENERAL INFO

Title: 000121596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3 O 4
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: -736.286050709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0115 6.4659 0.0467 6.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9618 -92.9194 -78.5356 -0.0799 0.0023 0.3442

JOB |

Energies

Energy Value Units
SCF Done: -736.286050796 Eh
Zero-point correction 0.164988 Eh
Thermal correction to Energy 0.177682 Eh
Thermal correction to Enthalpy 0.178626 Eh
Thermal correction to Gibbs Free Energy 0.125483 Eh
Sum of electronic and zero-point Energies -736.121063 Eh
Sum of electronic and thermal Energies -736.108369 Eh
Sum of electronic and thermal Enthalpies -736.107425 Eh
Sum of electronic and thermal Free Energies -736.160568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0259 6.4658 0.0630 6.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9616 -92.9663 -78.5338 -0.0179 0.0036 0.3139

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