GENERAL INFO

Title: 000067000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38962
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: -569.157084858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4482 1.1673 -0.5872 1.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5091 -67.8380 -60.9207 1.6088 2.2007 -3.1571

JOB |

Energies

Energy Value Units
SCF Done: -569.157081700 Eh
Zero-point correction 0.165160 Eh
Thermal correction to Energy 0.176593 Eh
Thermal correction to Enthalpy 0.177537 Eh
Thermal correction to Gibbs Free Energy 0.128000 Eh
Sum of electronic and zero-point Energies -568.991922 Eh
Sum of electronic and thermal Energies -568.980489 Eh
Sum of electronic and thermal Enthalpies -568.979544 Eh
Sum of electronic and thermal Free Energies -569.029081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5528 -1.1485 0.5317 1.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4182 -68.1997 -61.0674 -2.1983 -1.5798 -3.3776

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