GENERAL INFO

Title: 000000917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 5
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: -508.304450578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5626 -1.4970 0.1465 2.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4802 -60.6248 -63.6349 9.1224 1.1278 3.0296

JOB |

Energies

Energy Value Units
SCF Done: -508.304423965 Eh
Zero-point correction 0.181615 Eh
Thermal correction to Energy 0.191884 Eh
Thermal correction to Enthalpy 0.192828 Eh
Thermal correction to Gibbs Free Energy 0.146386 Eh
Sum of electronic and zero-point Energies -508.122809 Eh
Sum of electronic and thermal Energies -508.112540 Eh
Sum of electronic and thermal Enthalpies -508.111596 Eh
Sum of electronic and thermal Free Energies -508.158038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4561 1.6068 0.0441 2.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5827 -62.6747 -62.8579 -9.3164 -2.5243 3.0729

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