GENERAL INFO

Title: 000089058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 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: -626.355156141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4639 0.0312 1.6169 2.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5996 -86.7322 -78.8739 -15.9439 2.6689 1.8456

JOB |

Energies

Energy Value Units
SCF Done: -626.355125591 Eh
Zero-point correction 0.197045 Eh
Thermal correction to Energy 0.209547 Eh
Thermal correction to Enthalpy 0.210491 Eh
Thermal correction to Gibbs Free Energy 0.157124 Eh
Sum of electronic and zero-point Energies -626.158081 Eh
Sum of electronic and thermal Energies -626.145579 Eh
Sum of electronic and thermal Enthalpies -626.144635 Eh
Sum of electronic and thermal Free Energies -626.198002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6525 0.4654 1.3463 2.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3484 -82.0799 -77.7434 -14.8182 2.7894 -0.2435

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