GENERAL INFO

Title: 000123017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -493.900724460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2599 0.8169 0.6102 1.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2896 -54.5915 -56.7826 6.0945 5.6100 -0.9243

JOB |

Energies

Energy Value Units
SCF Done: -493.900756178 Eh
Zero-point correction 0.160212 Eh
Thermal correction to Energy 0.170057 Eh
Thermal correction to Enthalpy 0.171001 Eh
Thermal correction to Gibbs Free Energy 0.124769 Eh
Sum of electronic and zero-point Energies -493.740544 Eh
Sum of electronic and thermal Energies -493.730699 Eh
Sum of electronic and thermal Enthalpies -493.729755 Eh
Sum of electronic and thermal Free Energies -493.775987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2804 -0.8512 0.5128 1.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7587 -54.7575 -56.1614 6.7083 -3.7557 0.6200

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