GENERAL INFO

Title: 000126020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65675
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: -493.913260320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5043 -1.8679 2.0831 3.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3700 -65.2175 -57.5585 -5.7617 -5.7971 2.4168

JOB |

Energies

Energy Value Units
SCF Done: -493.913276752 Eh
Zero-point correction 0.163650 Eh
Thermal correction to Energy 0.172365 Eh
Thermal correction to Enthalpy 0.173309 Eh
Thermal correction to Gibbs Free Energy 0.130281 Eh
Sum of electronic and zero-point Energies -493.749627 Eh
Sum of electronic and thermal Energies -493.740912 Eh
Sum of electronic and thermal Enthalpies -493.739968 Eh
Sum of electronic and thermal Free Energies -493.782996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5089 -1.8939 2.0558 3.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7489 -65.5367 -57.9364 -5.7554 -5.7918 2.1271

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