GENERAL INFO

Title: 000265617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N10
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: -897.807335560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3029 -1.6602 0.3594 1.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4454 -90.8798 -108.0145 2.4727 -9.4074 2.6674

JOB |

Energies

Energy Value Units
SCF Done: -897.807304179 Eh
Zero-point correction 0.259050 Eh
Thermal correction to Energy 0.276824 Eh
Thermal correction to Enthalpy 0.277768 Eh
Thermal correction to Gibbs Free Energy 0.209819 Eh
Sum of electronic and zero-point Energies -897.548254 Eh
Sum of electronic and thermal Energies -897.530480 Eh
Sum of electronic and thermal Enthalpies -897.529536 Eh
Sum of electronic and thermal Free Energies -897.597485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3750 1.6151 -0.4774 1.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1775 -90.6840 -108.4559 -1.4185 9.3084 1.8175

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