GENERAL INFO

Title: 000148502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -494.243539223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1402 0.9099 0.0825 4.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2746 -50.0500 -56.2650 -1.0111 0.6005 2.2734

JOB |

Energies

Energy Value Units
SCF Done: -494.243545104 Eh
Zero-point correction 0.168395 Eh
Thermal correction to Energy 0.180412 Eh
Thermal correction to Enthalpy 0.181356 Eh
Thermal correction to Gibbs Free Energy 0.129026 Eh
Sum of electronic and zero-point Energies -494.075150 Eh
Sum of electronic and thermal Energies -494.063133 Eh
Sum of electronic and thermal Enthalpies -494.062189 Eh
Sum of electronic and thermal Free Energies -494.114519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9367 -1.0821 0.0481 5.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6847 -50.0074 -56.3231 0.1424 -0.8169 -2.1820

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