GENERAL INFO

Title: 000244144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147168
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: -702.683717488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5089 -2.1455 -2.7907 3.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7898 -94.8934 -85.1165 15.0644 8.7208 2.9814

JOB |

Energies

Energy Value Units
SCF Done: -702.683749812 Eh
Zero-point correction 0.223580 Eh
Thermal correction to Energy 0.238306 Eh
Thermal correction to Enthalpy 0.239250 Eh
Thermal correction to Gibbs Free Energy 0.178336 Eh
Sum of electronic and zero-point Energies -702.460170 Eh
Sum of electronic and thermal Energies -702.445444 Eh
Sum of electronic and thermal Enthalpies -702.444499 Eh
Sum of electronic and thermal Free Energies -702.505414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6330 3.4552 -0.5618 3.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3390 -84.8711 -91.3176 17.3532 7.0928 -1.5695

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