GENERAL INFO

Title: 000266546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O4
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: -962.268363575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3390 -1.7642 -0.3204 4.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2255 -109.0129 -108.5580 -12.0115 2.9322 -4.0618

JOB |

Energies

Energy Value Units
SCF Done: -962.268368578 Eh
Zero-point correction 0.242431 Eh
Thermal correction to Energy 0.259527 Eh
Thermal correction to Enthalpy 0.260471 Eh
Thermal correction to Gibbs Free Energy 0.196605 Eh
Sum of electronic and zero-point Energies -962.025938 Eh
Sum of electronic and thermal Energies -962.008842 Eh
Sum of electronic and thermal Enthalpies -962.007898 Eh
Sum of electronic and thermal Free Energies -962.071763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3622 1.7357 0.0435 4.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5563 -109.8516 -107.8070 11.3270 -3.7583 -4.5999

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