GENERAL INFO

Title: 000253371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4O4
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: -791.759452293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5362 -0.3389 -1.2992 2.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5151 -86.3556 -88.2443 1.6281 -7.4363 -1.3244

JOB |

Energies

Energy Value Units
SCF Done: -791.759468307 Eh
Zero-point correction 0.188129 Eh
Thermal correction to Energy 0.202635 Eh
Thermal correction to Enthalpy 0.203579 Eh
Thermal correction to Gibbs Free Energy 0.145116 Eh
Sum of electronic and zero-point Energies -791.571339 Eh
Sum of electronic and thermal Energies -791.556833 Eh
Sum of electronic and thermal Enthalpies -791.555889 Eh
Sum of electronic and thermal Free Energies -791.614352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5291 -0.2370 -1.3298 2.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9688 -86.1792 -88.3468 2.4981 -7.0209 -1.0927

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