GENERAL INFO

Title: 000145681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 3 O 7
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: -1039.06991719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6737 -3.6086 -4.0234 7.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0754 -121.4313 -107.4593 4.6417 -13.8573 -3.6119

JOB |

Energies

Energy Value Units
SCF Done: -1039.06986860 Eh
Zero-point correction 0.215530 Eh
Thermal correction to Energy 0.232795 Eh
Thermal correction to Enthalpy 0.233739 Eh
Thermal correction to Gibbs Free Energy 0.170117 Eh
Sum of electronic and zero-point Energies -1038.854339 Eh
Sum of electronic and thermal Energies -1038.837074 Eh
Sum of electronic and thermal Enthalpies -1038.836130 Eh
Sum of electronic and thermal Free Energies -1038.899751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2123 3.1241 3.6124 7.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1375 -120.2618 -107.4921 -2.3397 13.3851 -3.8488

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