GENERAL INFO

Title: 000002234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 5 O 1
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: -585.883772224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0010 1.5922 3.7176 5.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3033 -77.1810 -67.8373 -2.2324 -10.0507 3.3705

JOB |

Energies

Energy Value Units
SCF Done: -585.883773722 Eh
Zero-point correction 0.228610 Eh
Thermal correction to Energy 0.243262 Eh
Thermal correction to Enthalpy 0.244206 Eh
Thermal correction to Gibbs Free Energy 0.185479 Eh
Sum of electronic and zero-point Energies -585.655163 Eh
Sum of electronic and thermal Energies -585.640512 Eh
Sum of electronic and thermal Enthalpies -585.639568 Eh
Sum of electronic and thermal Free Energies -585.698295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1988 -2.9991 -2.4770 5.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1640 -73.0142 -70.6108 6.2273 9.0263 6.3969

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