GENERAL INFO

Title: 000126379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 5 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: -1077.92907138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8272 3.2540 -0.5871 11.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0148 -132.4268 -114.6762 8.1459 -23.9586 9.4670

JOB |

Energies

Energy Value Units
SCF Done: -1077.92910208 Eh
Zero-point correction 0.296246 Eh
Thermal correction to Energy 0.317606 Eh
Thermal correction to Enthalpy 0.318550 Eh
Thermal correction to Gibbs Free Energy 0.245500 Eh
Sum of electronic and zero-point Energies -1077.632857 Eh
Sum of electronic and thermal Energies -1077.611496 Eh
Sum of electronic and thermal Enthalpies -1077.610552 Eh
Sum of electronic and thermal Free Energies -1077.683602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1136 2.1548 -0.1389 11.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8833 -125.3222 -115.4094 0.3736 -21.8988 10.8272

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