GENERAL INFO

Title: 000128984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -967.060584339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5498 1.1694 0.0362 3.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2807 -126.3955 -121.1626 -1.2290 -3.7522 11.5647

JOB |

Energies

Energy Value Units
SCF Done: -967.060612088 Eh
Zero-point correction 0.246238 Eh
Thermal correction to Energy 0.264453 Eh
Thermal correction to Enthalpy 0.265397 Eh
Thermal correction to Gibbs Free Energy 0.197462 Eh
Sum of electronic and zero-point Energies -966.814374 Eh
Sum of electronic and thermal Energies -966.796159 Eh
Sum of electronic and thermal Enthalpies -966.795215 Eh
Sum of electronic and thermal Free Energies -966.863150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4412 1.4373 0.2656 3.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2219 -130.2641 -116.9009 4.2524 -4.6779 9.3298

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