GENERAL INFO

Title: 000280973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2O4
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: -644.262211701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2704 -0.0006 0.0003 0.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9798 -80.2157 -75.4753 -0.0125 -0.0023 -2.5520

JOB |

Energies

Energy Value Units
SCF Done: -644.262211693 Eh
Zero-point correction 0.170549 Eh
Thermal correction to Energy 0.182219 Eh
Thermal correction to Enthalpy 0.183163 Eh
Thermal correction to Gibbs Free Energy 0.132572 Eh
Sum of electronic and zero-point Energies -644.091662 Eh
Sum of electronic and thermal Energies -644.079993 Eh
Sum of electronic and thermal Enthalpies -644.079049 Eh
Sum of electronic and thermal Free Energies -644.129640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2704 -0.0005 0.0003 0.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9705 -80.2157 -75.4753 -0.0021 -0.0013 -2.5520

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