GENERAL INFO

Title: 000164834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 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: -983.237440728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0275 0.6727 3.0033 5.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4062 -128.8136 -112.0276 -2.9314 13.4543 7.2196

JOB |

Energies

Energy Value Units
SCF Done: -983.237427590 Eh
Zero-point correction 0.250366 Eh
Thermal correction to Energy 0.269294 Eh
Thermal correction to Enthalpy 0.270238 Eh
Thermal correction to Gibbs Free Energy 0.199911 Eh
Sum of electronic and zero-point Energies -982.987062 Eh
Sum of electronic and thermal Energies -982.968133 Eh
Sum of electronic and thermal Enthalpies -982.967189 Eh
Sum of electronic and thermal Free Energies -983.037517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3006 0.8577 -2.5408 5.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3113 -127.3559 -111.7806 1.2829 14.1926 -8.8014

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