GENERAL INFO

Title: 000186884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 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: -418.734892155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1638 1.7323 1.4450 4.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3582 -50.4901 -53.7623 -4.6078 -2.7747 -1.8611

JOB |

Energies

Energy Value Units
SCF Done: -418.734936012 Eh
Zero-point correction 0.155907 Eh
Thermal correction to Energy 0.164620 Eh
Thermal correction to Enthalpy 0.165564 Eh
Thermal correction to Gibbs Free Energy 0.122301 Eh
Sum of electronic and zero-point Energies -418.579029 Eh
Sum of electronic and thermal Energies -418.570317 Eh
Sum of electronic and thermal Enthalpies -418.569372 Eh
Sum of electronic and thermal Free Energies -418.612635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4324 -1.1510 1.2065 4.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0322 -49.2838 -53.3938 -2.5583 2.4126 1.2311

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