GENERAL INFO

Title: 000241836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6N6O
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: -559.021334137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3455 3.1661 -0.8163 7.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5303 -40.9280 -65.6060 0.2475 -2.5517 -1.0193

JOB |

Energies

Energy Value Units
SCF Done: -559.021331037 Eh
Zero-point correction 0.121452 Eh
Thermal correction to Energy 0.131633 Eh
Thermal correction to Enthalpy 0.132577 Eh
Thermal correction to Gibbs Free Energy 0.086526 Eh
Sum of electronic and zero-point Energies -558.899879 Eh
Sum of electronic and thermal Energies -558.889698 Eh
Sum of electronic and thermal Enthalpies -558.888754 Eh
Sum of electronic and thermal Free Energies -558.934805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9291 -3.9645 0.2849 7.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0319 -41.9549 -65.2964 -4.3245 1.8965 -0.1610

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