GENERAL INFO

Title: 000002146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 6 N 4
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: -260.354004213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2890 1.2955 -0.3265 1.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.2464 -28.8651 -31.8099 0.0876 2.1477 0.8949

JOB |

Energies

Energy Value Units
SCF Done: -260.353987004 Eh
Zero-point correction 0.090309 Eh
Thermal correction to Energy 0.096410 Eh
Thermal correction to Enthalpy 0.097354 Eh
Thermal correction to Gibbs Free Energy 0.061724 Eh
Sum of electronic and zero-point Energies -260.263678 Eh
Sum of electronic and thermal Energies -260.257577 Eh
Sum of electronic and thermal Enthalpies -260.256633 Eh
Sum of electronic and thermal Free Energies -260.292263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2393 1.3819 0.0100 1.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0957 -29.4770 -31.7341 -0.3308 1.2739 1.1435

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