GENERAL INFO

Title: 000072601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 8 O 1 P 2 S 1
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: -1984.91938461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1159 -0.0131 2.8737 3.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0396 -153.8408 -140.1308 6.2826 5.2728 -7.1602

JOB |

Energies

Energy Value Units
SCF Done: -1984.91946244 Eh
Zero-point correction 0.313763 Eh
Thermal correction to Energy 0.339492 Eh
Thermal correction to Enthalpy 0.340436 Eh
Thermal correction to Gibbs Free Energy 0.256549 Eh
Sum of electronic and zero-point Energies -1984.605699 Eh
Sum of electronic and thermal Energies -1984.579971 Eh
Sum of electronic and thermal Enthalpies -1984.579026 Eh
Sum of electronic and thermal Free Energies -1984.662914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8787 1.7137 2.4040 3.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5822 -146.6665 -149.3873 -1.2693 -0.9372 12.1097

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