GENERAL INFO

Title: 000039448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -628.714844713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3298 1.6638 -0.7141 2.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7355 -74.5800 -83.0199 8.8009 -2.8690 -3.7049

JOB |

Energies

Energy Value Units
SCF Done: -628.714853363 Eh
Zero-point correction 0.240626 Eh
Thermal correction to Energy 0.255263 Eh
Thermal correction to Enthalpy 0.256208 Eh
Thermal correction to Gibbs Free Energy 0.197313 Eh
Sum of electronic and zero-point Energies -628.474227 Eh
Sum of electronic and thermal Energies -628.459590 Eh
Sum of electronic and thermal Enthalpies -628.458646 Eh
Sum of electronic and thermal Free Energies -628.517541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4482 -1.7166 0.0337 2.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2056 -71.7801 -84.4666 8.1573 -0.6188 0.1559

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