GENERAL INFO

Title: 000076272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 5 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: -890.441214556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5818 1.1767 -0.4085 7.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2063 -118.2795 -112.2629 5.2572 3.6356 2.1486

JOB |

Energies

Energy Value Units
SCF Done: -890.441193311 Eh
Zero-point correction 0.288052 Eh
Thermal correction to Energy 0.306614 Eh
Thermal correction to Enthalpy 0.307559 Eh
Thermal correction to Gibbs Free Energy 0.237951 Eh
Sum of electronic and zero-point Energies -890.153141 Eh
Sum of electronic and thermal Energies -890.134579 Eh
Sum of electronic and thermal Enthalpies -890.133635 Eh
Sum of electronic and thermal Free Energies -890.203242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6173 0.9745 -0.2503 7.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7159 -118.4785 -112.1486 -3.3435 5.8272 -0.6048

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