GENERAL INFO

Title: 000143943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -451.365177572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0852 4.1986 -0.0005 4.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6421 -41.3246 -47.9702 -5.2067 -0.0006 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -451.365181064 Eh
Zero-point correction 0.075127 Eh
Thermal correction to Energy 0.082627 Eh
Thermal correction to Enthalpy 0.083571 Eh
Thermal correction to Gibbs Free Energy 0.042883 Eh
Sum of electronic and zero-point Energies -451.290054 Eh
Sum of electronic and thermal Energies -451.282554 Eh
Sum of electronic and thermal Enthalpies -451.281610 Eh
Sum of electronic and thermal Free Energies -451.322299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7193 -3.7719 -0.0001 4.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3574 -35.7036 -47.9702 -7.8689 -0.0002 -0.0020

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