GENERAL INFO

Title: 000150312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 4 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: -450.863848028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4213 1.0656 0.0255 6.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1807 -50.5823 -54.2064 4.1660 -5.2755 1.8657

JOB |

Energies

Energy Value Units
SCF Done: -450.863847534 Eh
Zero-point correction 0.132642 Eh
Thermal correction to Energy 0.141707 Eh
Thermal correction to Enthalpy 0.142651 Eh
Thermal correction to Gibbs Free Energy 0.098345 Eh
Sum of electronic and zero-point Energies -450.731206 Eh
Sum of electronic and thermal Energies -450.722141 Eh
Sum of electronic and thermal Enthalpies -450.721197 Eh
Sum of electronic and thermal Free Energies -450.765503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3823 1.2749 -0.0915 6.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1426 -50.6140 -54.5458 3.7966 -5.4558 1.6906

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