GENERAL INFO

Title: 000123895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 4 O 3
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: -680.824465912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0043 -2.4352 0.5707 2.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8618 -79.6957 -78.2841 -17.2278 12.1070 -1.9230

JOB |

Energies

Energy Value Units
SCF Done: -680.824478829 Eh
Zero-point correction 0.218146 Eh
Thermal correction to Energy 0.233412 Eh
Thermal correction to Enthalpy 0.234356 Eh
Thermal correction to Gibbs Free Energy 0.173559 Eh
Sum of electronic and zero-point Energies -680.606333 Eh
Sum of electronic and thermal Energies -680.591067 Eh
Sum of electronic and thermal Enthalpies -680.590122 Eh
Sum of electronic and thermal Free Energies -680.650920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0901 -2.4192 0.4732 2.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0744 -80.2909 -79.3476 -16.9410 10.9344 -0.9402

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