GENERAL INFO

Title: 000275556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N4O4
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: -831.996607021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3526 -121.4744 -89.6129 -1.8728 1.3013 2.2019

JOB |

Energies

Energy Value Units
SCF Done: -831.996607635 Eh
Zero-point correction 0.230774 Eh
Thermal correction to Energy 0.248624 Eh
Thermal correction to Enthalpy 0.249568 Eh
Thermal correction to Gibbs Free Energy 0.180396 Eh
Sum of electronic and zero-point Energies -831.765834 Eh
Sum of electronic and thermal Energies -831.747984 Eh
Sum of electronic and thermal Enthalpies -831.747040 Eh
Sum of electronic and thermal Free Energies -831.816212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3090 -121.5568 -89.5743 -1.7150 -1.2656 -1.9108

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