GENERAL INFO

Title: 000153941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 5 O 3
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: -964.456833301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9154 10.0930 0.8949 15.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5082 -117.5759 -115.1603 20.5909 4.1620 2.0827

JOB |

Energies

Energy Value Units
SCF Done: -964.456802469 Eh
Zero-point correction 0.270407 Eh
Thermal correction to Energy 0.289513 Eh
Thermal correction to Enthalpy 0.290457 Eh
Thermal correction to Gibbs Free Energy 0.221407 Eh
Sum of electronic and zero-point Energies -964.186396 Eh
Sum of electronic and thermal Energies -964.167290 Eh
Sum of electronic and thermal Enthalpies -964.166346 Eh
Sum of electronic and thermal Free Energies -964.235395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2102 10.7421 1.8886 15.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5253 -122.5243 -114.6039 22.4848 7.2322 1.0485

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