GENERAL INFO

Title: 000020792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 N 3 O 1
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: -319.467090008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5051 2.4661 -0.8933 2.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3586 -37.1672 -37.4173 -7.3225 6.5735 0.2659

JOB |

Energies

Energy Value Units
SCF Done: -319.467099551 Eh
Zero-point correction 0.106008 Eh
Thermal correction to Energy 0.113228 Eh
Thermal correction to Enthalpy 0.114172 Eh
Thermal correction to Gibbs Free Energy 0.074780 Eh
Sum of electronic and zero-point Energies -319.361092 Eh
Sum of electronic and thermal Energies -319.353872 Eh
Sum of electronic and thermal Enthalpies -319.352928 Eh
Sum of electronic and thermal Free Energies -319.392320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6026 -2.5106 0.6851 2.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8669 -38.0576 -37.3532 -9.5823 -1.6991 0.8528

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