GENERAL INFO

Title: 000094271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 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: -907.125459992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7812 3.2356 6.5938 7.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3410 -114.0303 -97.8850 -7.5601 1.7340 2.2333

JOB |

Energies

Energy Value Units
SCF Done: -907.125440679 Eh
Zero-point correction 0.228235 Eh
Thermal correction to Energy 0.243996 Eh
Thermal correction to Enthalpy 0.244940 Eh
Thermal correction to Gibbs Free Energy 0.186089 Eh
Sum of electronic and zero-point Energies -906.897206 Eh
Sum of electronic and thermal Energies -906.881445 Eh
Sum of electronic and thermal Enthalpies -906.880500 Eh
Sum of electronic and thermal Free Energies -906.939352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5749 -4.5903 -5.7578 7.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1018 -111.3373 -99.5335 6.0543 -2.4682 4.2347

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