GENERAL INFO

Title: 000290925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O2
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: -702.543358297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7295 -1.8305 0.7146 9.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4943 -82.7983 -89.4099 -5.0531 -2.9984 -2.3139

JOB |

Energies

Energy Value Units
SCF Done: -702.543344770 Eh
Zero-point correction 0.219665 Eh
Thermal correction to Energy 0.234773 Eh
Thermal correction to Enthalpy 0.235717 Eh
Thermal correction to Gibbs Free Energy 0.176105 Eh
Sum of electronic and zero-point Energies -702.323680 Eh
Sum of electronic and thermal Energies -702.308572 Eh
Sum of electronic and thermal Enthalpies -702.307628 Eh
Sum of electronic and thermal Free Energies -702.367240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7544 1.7815 0.4575 9.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4555 -81.7479 -89.8980 -3.5546 4.3376 0.5109

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