GENERAL INFO

Title: 000037980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 O 2
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: -741.894913315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9995 0.2407 -2.6662 3.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0002 -96.9350 -94.1064 1.4598 7.5604 2.4875

JOB |

Energies

Energy Value Units
SCF Done: -741.894834087 Eh
Zero-point correction 0.253276 Eh
Thermal correction to Energy 0.267760 Eh
Thermal correction to Enthalpy 0.268705 Eh
Thermal correction to Gibbs Free Energy 0.209289 Eh
Sum of electronic and zero-point Energies -741.641558 Eh
Sum of electronic and thermal Energies -741.627074 Eh
Sum of electronic and thermal Enthalpies -741.626129 Eh
Sum of electronic and thermal Free Energies -741.685545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9589 -0.6554 -2.6261 3.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9371 -97.6311 -93.2376 0.6665 -6.9725 -1.9174

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