GENERAL INFO

Title: 000225216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O4
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: -907.111672839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3167 1.4616 -0.0004 3.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4288 -113.9362 -102.2584 -6.2788 0.0009 0.0122

JOB |

Energies

Energy Value Units
SCF Done: -907.111675053 Eh
Zero-point correction 0.225308 Eh
Thermal correction to Energy 0.242843 Eh
Thermal correction to Enthalpy 0.243787 Eh
Thermal correction to Gibbs Free Energy 0.178950 Eh
Sum of electronic and zero-point Energies -906.886368 Eh
Sum of electronic and thermal Energies -906.868832 Eh
Sum of electronic and thermal Enthalpies -906.867888 Eh
Sum of electronic and thermal Free Energies -906.932725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3289 1.4336 0.0001 3.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6667 -114.2396 -102.2585 5.8088 0.0015 0.0000

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