GENERAL INFO

Title: 000046453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1044.46234962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7918 -7.4765 2.2691 8.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4108 -126.9399 -122.3985 -0.1403 0.0285 -0.6441

JOB |

Energies

Energy Value Units
SCF Done: -1044.46238001 Eh
Zero-point correction 0.294168 Eh
Thermal correction to Energy 0.314957 Eh
Thermal correction to Enthalpy 0.315901 Eh
Thermal correction to Gibbs Free Energy 0.244767 Eh
Sum of electronic and zero-point Energies -1044.168212 Eh
Sum of electronic and thermal Energies -1044.147423 Eh
Sum of electronic and thermal Enthalpies -1044.146479 Eh
Sum of electronic and thermal Free Energies -1044.217613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3740 7.6625 2.3073 8.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0453 -128.1559 -122.6463 -1.4396 -0.7456 0.1132

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