GENERAL INFO

Title: 000000142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 3
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: -887.193958970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9907 4.0246 0.2263 4.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9341 -104.1774 -109.0972 3.8382 -1.3743 6.3380

JOB |

Energies

Energy Value Units
SCF Done: -887.193998021 Eh
Zero-point correction 0.239103 Eh
Thermal correction to Energy 0.254771 Eh
Thermal correction to Enthalpy 0.255716 Eh
Thermal correction to Gibbs Free Energy 0.196386 Eh
Sum of electronic and zero-point Energies -886.954895 Eh
Sum of electronic and thermal Energies -886.939227 Eh
Sum of electronic and thermal Enthalpies -886.938282 Eh
Sum of electronic and thermal Free Energies -886.997612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0768 -3.7228 1.4274 4.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5113 -108.4919 -104.7746 3.5071 -0.2463 -6.6122

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