GENERAL INFO

Title: 000002896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 3 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: -509.997817763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4120 1.6570 1.2657 3.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5293 -55.1815 -58.9955 -2.6917 -1.9593 -0.3814

JOB |

Energies

Energy Value Units
SCF Done: -509.997795546 Eh
Zero-point correction 0.150411 Eh
Thermal correction to Energy 0.160320 Eh
Thermal correction to Enthalpy 0.161264 Eh
Thermal correction to Gibbs Free Energy 0.113649 Eh
Sum of electronic and zero-point Energies -509.847384 Eh
Sum of electronic and thermal Energies -509.837476 Eh
Sum of electronic and thermal Enthalpies -509.836532 Eh
Sum of electronic and thermal Free Energies -509.884146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1885 -2.2589 0.8478 3.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5316 -55.9719 -58.7682 -3.5139 1.6190 1.1799

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