GENERAL INFO

Title: 000061148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 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: -300.023161627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7944 0.5726 -0.2957 3.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8247 -25.9402 -30.3325 -0.5518 2.0434 -1.4904

JOB |

Energies

Energy Value Units
SCF Done: -300.023158078 Eh
Zero-point correction 0.064917 Eh
Thermal correction to Energy 0.070534 Eh
Thermal correction to Enthalpy 0.071478 Eh
Thermal correction to Gibbs Free Energy 0.035856 Eh
Sum of electronic and zero-point Energies -299.958241 Eh
Sum of electronic and thermal Energies -299.952624 Eh
Sum of electronic and thermal Enthalpies -299.951680 Eh
Sum of electronic and thermal Free Energies -299.987302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7783 -0.7330 -0.0010 3.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0485 -31.4999 -25.2992 -2.2810 0.0089 0.0030

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