GENERAL INFO

Title: 000255377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11N5
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: -508.341964109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0241 -0.8247 0.3437 2.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7260 -60.7733 -67.9890 -2.7839 -1.2852 0.1212

JOB |

Energies

Energy Value Units
SCF Done: -508.341981595 Eh
Zero-point correction 0.179272 Eh
Thermal correction to Energy 0.191037 Eh
Thermal correction to Enthalpy 0.191981 Eh
Thermal correction to Gibbs Free Energy 0.142133 Eh
Sum of electronic and zero-point Energies -508.162709 Eh
Sum of electronic and thermal Energies -508.150945 Eh
Sum of electronic and thermal Enthalpies -508.150001 Eh
Sum of electronic and thermal Free Energies -508.199848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0110 0.8665 0.3165 2.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7021 -60.8996 -67.9114 -2.5685 1.6948 -0.5445

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