GENERAL INFO

Title: 000002233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -586.335695414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6541 0.3298 0.4501 4.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.9752 -50.6082 -68.6644 3.3044 -7.6657 -7.2967

JOB |

Energies

Energy Value Units
SCF Done: -586.335641362 Eh
Zero-point correction 0.244558 Eh
Thermal correction to Energy 0.258438 Eh
Thermal correction to Enthalpy 0.259382 Eh
Thermal correction to Gibbs Free Energy 0.203529 Eh
Sum of electronic and zero-point Energies -586.091083 Eh
Sum of electronic and thermal Energies -586.077204 Eh
Sum of electronic and thermal Enthalpies -586.076259 Eh
Sum of electronic and thermal Free Energies -586.132112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6251 -0.0501 1.1891 3.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.5450 -48.5306 -71.7174 3.5362 1.4341 1.0232

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