GENERAL INFO

Title: 000248919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10N4
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: -376.920587933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3384 0.6326 0.1254 2.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9009 -44.2073 -52.0124 -1.4786 -0.5516 -0.9240

JOB |

Energies

Energy Value Units
SCF Done: -376.920583773 Eh
Zero-point correction 0.149142 Eh
Thermal correction to Energy 0.158331 Eh
Thermal correction to Enthalpy 0.159275 Eh
Thermal correction to Gibbs Free Energy 0.115506 Eh
Sum of electronic and zero-point Energies -376.771442 Eh
Sum of electronic and thermal Energies -376.762253 Eh
Sum of electronic and thermal Enthalpies -376.761309 Eh
Sum of electronic and thermal Free Energies -376.805078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3616 -0.5362 0.1389 2.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9208 -44.3505 -51.9558 -0.9217 0.7297 1.0887

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