GENERAL INFO

Title: 000090660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 1
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: -420.023368928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2289 4.9475 0.9139 5.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0562 -61.2465 -53.8423 0.2475 2.7926 -1.5539

JOB |

Energies

Energy Value Units
SCF Done: -420.023372638 Eh
Zero-point correction 0.180767 Eh
Thermal correction to Energy 0.190761 Eh
Thermal correction to Enthalpy 0.191705 Eh
Thermal correction to Gibbs Free Energy 0.144764 Eh
Sum of electronic and zero-point Energies -419.842606 Eh
Sum of electronic and thermal Energies -419.832611 Eh
Sum of electronic and thermal Enthalpies -419.831667 Eh
Sum of electronic and thermal Free Energies -419.878608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1642 -4.8763 1.2487 5.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0836 -61.7020 -54.1775 -0.1539 -2.7131 2.2626

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