GENERAL INFO

Title: 000231272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O7
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: -1116.27712544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2405 3.4547 2.2845 4.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4719 -152.7304 -123.6936 -9.4451 -5.9169 -9.4531

JOB |

Energies

Energy Value Units
SCF Done: -1116.27714645 Eh
Zero-point correction 0.247319 Eh
Thermal correction to Energy 0.267809 Eh
Thermal correction to Enthalpy 0.268753 Eh
Thermal correction to Gibbs Free Energy 0.194757 Eh
Sum of electronic and zero-point Energies -1116.029827 Eh
Sum of electronic and thermal Energies -1116.009338 Eh
Sum of electronic and thermal Enthalpies -1116.008394 Eh
Sum of electronic and thermal Free Energies -1116.082389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9679 3.6502 1.2227 4.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9683 -158.8510 -121.0982 -8.6929 -2.4383 -0.8009

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