GENERAL INFO

Title: 000250657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155782
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: -702.720864897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8554 0.3529 -0.0108 1.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0472 -82.0983 -92.8119 32.6815 -1.1148 -0.3464

JOB |

Energies

Energy Value Units
SCF Done: -702.720860658 Eh
Zero-point correction 0.222598 Eh
Thermal correction to Energy 0.237233 Eh
Thermal correction to Enthalpy 0.238178 Eh
Thermal correction to Gibbs Free Energy 0.179808 Eh
Sum of electronic and zero-point Energies -702.498263 Eh
Sum of electronic and thermal Energies -702.483627 Eh
Sum of electronic and thermal Enthalpies -702.482683 Eh
Sum of electronic and thermal Free Energies -702.541053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8613 0.3208 0.0012 1.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1043 -83.2212 -92.8231 32.4275 -0.0546 0.0127

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