GENERAL INFO

Title: 000070630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -492.780438665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6197 2.3346 0.0142 2.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2465 -58.8149 -59.5202 17.5746 -0.0397 -0.4984

JOB |

Energies

Energy Value Units
SCF Done: -492.780425591 Eh
Zero-point correction 0.138958 Eh
Thermal correction to Energy 0.148510 Eh
Thermal correction to Enthalpy 0.149454 Eh
Thermal correction to Gibbs Free Energy 0.101462 Eh
Sum of electronic and zero-point Energies -492.641468 Eh
Sum of electronic and thermal Energies -492.631916 Eh
Sum of electronic and thermal Enthalpies -492.630972 Eh
Sum of electronic and thermal Free Energies -492.678963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5394 2.3885 0.0000 2.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4420 -60.0775 -59.5243 -17.9169 0.0236 -0.0101

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