GENERAL INFO

Title: 000267136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165368
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: -702.635630799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1369 -6.0305 1.7412 6.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8788 -83.2875 -89.5231 13.8925 -1.7429 1.3598

JOB |

Energies

Energy Value Units
SCF Done: -702.635598337 Eh
Zero-point correction 0.220636 Eh
Thermal correction to Energy 0.235864 Eh
Thermal correction to Enthalpy 0.236808 Eh
Thermal correction to Gibbs Free Energy 0.178170 Eh
Sum of electronic and zero-point Energies -702.414962 Eh
Sum of electronic and thermal Energies -702.399734 Eh
Sum of electronic and thermal Enthalpies -702.398790 Eh
Sum of electronic and thermal Free Energies -702.457429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3169 -5.9837 1.6709 6.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7871 -83.0615 -90.1912 13.2147 0.0153 2.9876

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