GENERAL INFO

Title: 000020398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14886
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: -504.001385324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7616 1.5858 0.0365 1.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5587 -52.1429 -53.8961 -12.7174 -0.2461 -0.1840

JOB |

Energies

Energy Value Units
SCF Done: -504.001385231 Eh
Zero-point correction 0.120336 Eh
Thermal correction to Energy 0.131059 Eh
Thermal correction to Enthalpy 0.132003 Eh
Thermal correction to Gibbs Free Energy 0.083509 Eh
Sum of electronic and zero-point Energies -503.881049 Eh
Sum of electronic and thermal Energies -503.870326 Eh
Sum of electronic and thermal Enthalpies -503.869382 Eh
Sum of electronic and thermal Free Energies -503.917877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8897 1.5179 -0.0198 1.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4089 -53.9249 -53.8868 -12.2512 0.1326 0.0300

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