GENERAL INFO

Title: 000261469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169156
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: -702.694359393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2451 -1.0111 -6.3646 6.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6273 -81.5007 -90.5989 8.5073 8.1636 -5.7361

JOB |

Energies

Energy Value Units
SCF Done: -702.694343969 Eh
Zero-point correction 0.221418 Eh
Thermal correction to Energy 0.236856 Eh
Thermal correction to Enthalpy 0.237800 Eh
Thermal correction to Gibbs Free Energy 0.175947 Eh
Sum of electronic and zero-point Energies -702.472926 Eh
Sum of electronic and thermal Energies -702.457488 Eh
Sum of electronic and thermal Enthalpies -702.456544 Eh
Sum of electronic and thermal Free Energies -702.518397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1791 -0.3799 -6.4354 6.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0709 -82.1921 -92.4158 9.1216 7.5988 -4.7462

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