GENERAL INFO

Title: 000094790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 N 5 O 2
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: -503.984305107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 5.2007 0.0007 5.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4288 -55.5617 -50.4440 0.0003 -0.0002 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -503.984305106 Eh
Zero-point correction 0.120314 Eh
Thermal correction to Energy 0.130328 Eh
Thermal correction to Enthalpy 0.131272 Eh
Thermal correction to Gibbs Free Energy 0.084252 Eh
Sum of electronic and zero-point Energies -503.863991 Eh
Sum of electronic and thermal Energies -503.853977 Eh
Sum of electronic and thermal Enthalpies -503.853033 Eh
Sum of electronic and thermal Free Energies -503.900053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 5.2007 0.0007 5.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4287 -55.6930 -50.4440 0.0002 -0.0002 -0.0020

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