GENERAL INFO

Title: 000125208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 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: -569.065902544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1813 -2.8969 0.1313 3.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6103 -63.4339 -65.3418 14.2483 -7.0383 3.0783

JOB |

Energies

Energy Value Units
SCF Done: -569.065815740 Eh
Zero-point correction 0.165523 Eh
Thermal correction to Energy 0.176085 Eh
Thermal correction to Enthalpy 0.177030 Eh
Thermal correction to Gibbs Free Energy 0.126769 Eh
Sum of electronic and zero-point Energies -568.900292 Eh
Sum of electronic and thermal Energies -568.889730 Eh
Sum of electronic and thermal Enthalpies -568.888786 Eh
Sum of electronic and thermal Free Energies -568.939046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9348 3.0663 -0.1522 3.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7325 -66.3750 -64.5092 15.7709 5.2811 -2.9898

Report data Creative Commons License
This HTML file Creative Commons License