GENERAL INFO

Title: 000081549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52901
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: -493.961180312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9769 2.0018 0.0019 3.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0527 -61.7538 -58.7955 -10.8473 -0.0071 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -493.961179946 Eh
Zero-point correction 0.159653 Eh
Thermal correction to Energy 0.170005 Eh
Thermal correction to Enthalpy 0.170949 Eh
Thermal correction to Gibbs Free Energy 0.124145 Eh
Sum of electronic and zero-point Energies -493.801527 Eh
Sum of electronic and thermal Energies -493.791175 Eh
Sum of electronic and thermal Enthalpies -493.790231 Eh
Sum of electronic and thermal Free Energies -493.837035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9691 2.0135 -0.0001 3.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4022 -61.7601 -58.7955 10.9411 -0.0002 0.0000

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