GENERAL INFO

Title: 000030451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 5
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: -966.049108693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3582 5.0387 1.1639 7.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2277 -105.2531 -112.8068 7.7972 5.0545 -2.4973

JOB |

Energies

Energy Value Units
SCF Done: -966.049108647 Eh
Zero-point correction 0.240788 Eh
Thermal correction to Energy 0.258460 Eh
Thermal correction to Enthalpy 0.259405 Eh
Thermal correction to Gibbs Free Energy 0.192285 Eh
Sum of electronic and zero-point Energies -965.808321 Eh
Sum of electronic and thermal Energies -965.790648 Eh
Sum of electronic and thermal Enthalpies -965.789704 Eh
Sum of electronic and thermal Free Energies -965.856823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3887 5.0104 1.1448 7.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7466 -105.3245 -112.8143 7.1980 4.8610 -2.5612

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