GENERAL INFO

Title: 000148371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 4 O 2
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: -682.912900401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0252 -2.1985 0.0077 2.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4161 -78.0127 -82.8467 0.4904 11.5633 -0.1567

JOB |

Energies

Energy Value Units
SCF Done: -682.912898251 Eh
Zero-point correction 0.246487 Eh
Thermal correction to Energy 0.261653 Eh
Thermal correction to Enthalpy 0.262598 Eh
Thermal correction to Gibbs Free Energy 0.205069 Eh
Sum of electronic and zero-point Energies -682.666412 Eh
Sum of electronic and thermal Energies -682.651245 Eh
Sum of electronic and thermal Enthalpies -682.650301 Eh
Sum of electronic and thermal Free Energies -682.707829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 2.1984 0.0045 2.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1169 -78.1136 -80.1512 0.0038 -6.6359 -0.0032

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