GENERAL INFO

Title: 000253044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N4O3
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: -833.048419554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7748 1.7044 -3.3248 3.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9198 -105.2067 -113.2202 3.8536 -13.1803 10.8606

JOB |

Energies

Energy Value Units
SCF Done: -833.048432450 Eh
Zero-point correction 0.246070 Eh
Thermal correction to Energy 0.260132 Eh
Thermal correction to Enthalpy 0.261077 Eh
Thermal correction to Gibbs Free Energy 0.204496 Eh
Sum of electronic and zero-point Energies -832.802362 Eh
Sum of electronic and thermal Energies -832.788300 Eh
Sum of electronic and thermal Enthalpies -832.787356 Eh
Sum of electronic and thermal Free Energies -832.843936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3312 -3.5757 -0.0468 3.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4035 -112.2702 -98.5046 18.9392 -1.0831 -1.8452

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