GENERAL INFO

Title: 000147631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80722
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: -569.046596084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3259 4.7236 0.0177 5.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1265 -65.9062 -67.6548 -11.2777 -2.1380 -2.2187

JOB |

Energies

Energy Value Units
SCF Done: -569.046579940 Eh
Zero-point correction 0.164195 Eh
Thermal correction to Energy 0.175618 Eh
Thermal correction to Enthalpy 0.176562 Eh
Thermal correction to Gibbs Free Energy 0.125157 Eh
Sum of electronic and zero-point Energies -568.882385 Eh
Sum of electronic and thermal Energies -568.870962 Eh
Sum of electronic and thermal Enthalpies -568.870017 Eh
Sum of electronic and thermal Free Energies -568.921422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1722 4.6546 -1.2846 5.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0393 -68.1717 -66.8378 -12.0033 0.1244 -0.9652

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