GENERAL INFO

Title: 000211812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N4O3
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: -794.953054272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3848 5.4497 2.4538 7.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0540 -101.0461 -95.7085 -15.1734 4.9212 4.1699

JOB |

Energies

Energy Value Units
SCF Done: -794.953045298 Eh
Zero-point correction 0.235599 Eh
Thermal correction to Energy 0.252445 Eh
Thermal correction to Enthalpy 0.253389 Eh
Thermal correction to Gibbs Free Energy 0.189308 Eh
Sum of electronic and zero-point Energies -794.717446 Eh
Sum of electronic and thermal Energies -794.700600 Eh
Sum of electronic and thermal Enthalpies -794.699656 Eh
Sum of electronic and thermal Free Energies -794.763737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7664 -6.0711 3.2297 7.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9489 -111.2761 -95.4716 -9.8298 -0.7133 -2.4741

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