GENERAL INFO

Title: 000124536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 3 O 3
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: -586.287358001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2046 0.8003 -1.2244 1.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3724 -65.0582 -70.2060 -11.1053 -5.8742 -7.5968

JOB |

Energies

Energy Value Units
SCF Done: -586.287354392 Eh
Zero-point correction 0.173783 Eh
Thermal correction to Energy 0.185649 Eh
Thermal correction to Enthalpy 0.186593 Eh
Thermal correction to Gibbs Free Energy 0.135128 Eh
Sum of electronic and zero-point Energies -586.113572 Eh
Sum of electronic and thermal Energies -586.101705 Eh
Sum of electronic and thermal Enthalpies -586.100761 Eh
Sum of electronic and thermal Free Energies -586.152227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0797 -0.3176 -1.4399 1.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3069 -73.1631 -64.3162 -10.9486 1.6525 6.5978

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