GENERAL INFO

Title: 000148501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87210
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: -493.917581098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1472 -2.1320 -0.9825 3.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9936 -61.2885 -59.5889 -6.6919 -2.1453 -0.6696

JOB |

Energies

Energy Value Units
SCF Done: -493.917583612 Eh
Zero-point correction 0.156988 Eh
Thermal correction to Energy 0.168573 Eh
Thermal correction to Enthalpy 0.169517 Eh
Thermal correction to Gibbs Free Energy 0.118175 Eh
Sum of electronic and zero-point Energies -493.760596 Eh
Sum of electronic and thermal Energies -493.749011 Eh
Sum of electronic and thermal Enthalpies -493.748067 Eh
Sum of electronic and thermal Free Energies -493.799408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1271 2.1441 -0.9998 3.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8393 -61.4157 -59.6004 -7.1797 2.3610 0.7194

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