GENERAL INFO

Title: 000256004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H7N3O
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: -319.490321491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4089 -3.4462 -0.0013 4.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1971 -36.5584 -36.1357 -4.2323 -0.0027 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -319.490312992 Eh
Zero-point correction 0.106182 Eh
Thermal correction to Energy 0.113262 Eh
Thermal correction to Enthalpy 0.114206 Eh
Thermal correction to Gibbs Free Energy 0.075703 Eh
Sum of electronic and zero-point Energies -319.384131 Eh
Sum of electronic and thermal Energies -319.377051 Eh
Sum of electronic and thermal Enthalpies -319.376107 Eh
Sum of electronic and thermal Free Energies -319.414610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0454 3.7712 0.0013 4.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9284 -37.6082 -36.1358 3.9370 0.0025 0.0030

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