GENERAL INFO

Title: 000270188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2O3
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: -569.079861616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2104 -1.5684 3.0254 3.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2764 -62.9001 -63.1683 10.2197 3.6426 -0.1149

JOB |

Energies

Energy Value Units
SCF Done: -569.079876284 Eh
Zero-point correction 0.163443 Eh
Thermal correction to Energy 0.175742 Eh
Thermal correction to Enthalpy 0.176686 Eh
Thermal correction to Gibbs Free Energy 0.122712 Eh
Sum of electronic and zero-point Energies -568.916433 Eh
Sum of electronic and thermal Energies -568.904134 Eh
Sum of electronic and thermal Enthalpies -568.903190 Eh
Sum of electronic and thermal Free Energies -568.957165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4018 1.6426 2.9008 3.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8174 -63.0343 -62.4261 10.7708 -2.6879 0.1068

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