GENERAL INFO

Title: 000097158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 O 2
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: -702.592643358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0626 1.8351 -1.7088 9.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4631 -85.6802 -88.3850 -0.2908 -3.7753 -0.9343

JOB |

Energies

Energy Value Units
SCF Done: -702.592654733 Eh
Zero-point correction 0.224799 Eh
Thermal correction to Energy 0.237771 Eh
Thermal correction to Enthalpy 0.238716 Eh
Thermal correction to Gibbs Free Energy 0.183843 Eh
Sum of electronic and zero-point Energies -702.367856 Eh
Sum of electronic and thermal Energies -702.354883 Eh
Sum of electronic and thermal Enthalpies -702.353939 Eh
Sum of electronic and thermal Free Energies -702.408812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1604 2.0241 -0.6405 9.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0588 -85.3320 -88.1060 0.2295 -1.7025 -0.5473

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