GENERAL INFO

Title: 000239235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O2
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: -701.517496199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2032 -3.6865 2.1805 4.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9050 -85.3687 -88.1559 4.0233 -11.6641 -1.8615

JOB |

Energies

Energy Value Units
SCF Done: -701.517481931 Eh
Zero-point correction 0.203709 Eh
Thermal correction to Energy 0.216459 Eh
Thermal correction to Enthalpy 0.217403 Eh
Thermal correction to Gibbs Free Energy 0.163583 Eh
Sum of electronic and zero-point Energies -701.313773 Eh
Sum of electronic and thermal Energies -701.301023 Eh
Sum of electronic and thermal Enthalpies -701.300079 Eh
Sum of electronic and thermal Free Energies -701.353899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4549 -2.3309 3.5701 4.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0408 -86.9757 -87.2608 -1.0459 -12.6991 -1.8693

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