GENERAL INFO

Title: 000022780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -888.426248522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2351 -1.5871 1.8948 4.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5340 -105.0712 -106.1803 -6.0544 9.4631 0.9482

JOB |

Energies

Energy Value Units
SCF Done: -888.426264868 Eh
Zero-point correction 0.259960 Eh
Thermal correction to Energy 0.278747 Eh
Thermal correction to Enthalpy 0.279692 Eh
Thermal correction to Gibbs Free Energy 0.212607 Eh
Sum of electronic and zero-point Energies -888.166305 Eh
Sum of electronic and thermal Energies -888.147517 Eh
Sum of electronic and thermal Enthalpies -888.146573 Eh
Sum of electronic and thermal Free Energies -888.213658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1627 1.8668 -1.7984 4.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8180 -104.7906 -105.8488 5.9047 -8.9649 0.6232

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