GENERAL INFO

Title: 000150814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -397.872841796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8455 0.0780 0.5703 1.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2355 -43.8604 -54.0947 -0.5031 2.5118 1.7333

JOB |

Energies

Energy Value Units
SCF Done: -397.872848983 Eh
Zero-point correction 0.162988 Eh
Thermal correction to Energy 0.171122 Eh
Thermal correction to Enthalpy 0.172067 Eh
Thermal correction to Gibbs Free Energy 0.130747 Eh
Sum of electronic and zero-point Energies -397.709861 Eh
Sum of electronic and thermal Energies -397.701727 Eh
Sum of electronic and thermal Enthalpies -397.700782 Eh
Sum of electronic and thermal Free Energies -397.742102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8504 0.0895 0.5613 1.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2710 -43.8112 -54.0761 -0.4952 2.6205 1.5831

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