GENERAL INFO

Title: 000237588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6N4
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: -374.514358732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9678 3.1948 -0.0017 3.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9198 -52.2935 -48.0350 -7.8060 0.0034 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -374.514358643 Eh
Zero-point correction 0.105674 Eh
Thermal correction to Energy 0.112240 Eh
Thermal correction to Enthalpy 0.113185 Eh
Thermal correction to Gibbs Free Energy 0.075010 Eh
Sum of electronic and zero-point Energies -374.408684 Eh
Sum of electronic and thermal Energies -374.402118 Eh
Sum of electronic and thermal Enthalpies -374.401174 Eh
Sum of electronic and thermal Free Energies -374.439349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9707 -3.1939 0.0017 3.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9592 -52.7119 -48.0350 7.9298 -0.0035 0.0000

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