GENERAL INFO

Title: 000264366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O5
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: -966.128056831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0346 -3.5100 0.8492 10.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2542 -108.1257 -102.9745 -22.7291 -3.9385 2.9416

JOB |

Energies

Energy Value Units
SCF Done: -966.127950555 Eh
Zero-point correction 0.242509 Eh
Thermal correction to Energy 0.258415 Eh
Thermal correction to Enthalpy 0.259359 Eh
Thermal correction to Gibbs Free Energy 0.199426 Eh
Sum of electronic and zero-point Energies -965.885442 Eh
Sum of electronic and thermal Energies -965.869536 Eh
Sum of electronic and thermal Enthalpies -965.868592 Eh
Sum of electronic and thermal Free Energies -965.928525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2322 1.7664 2.4309 10.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5873 -100.8717 -103.7522 -16.9216 -4.1147 -5.7713

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