GENERAL INFO

Title: 000035549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 3 O 2 P 1 S 2
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: -1803.52858539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3846 1.3572 1.8398 3.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6396 -108.4931 -129.1686 7.2975 3.9667 -6.4400

JOB |

Energies

Energy Value Units
SCF Done: -1803.52838217 Eh
Zero-point correction 0.248718 Eh
Thermal correction to Energy 0.269131 Eh
Thermal correction to Enthalpy 0.270075 Eh
Thermal correction to Gibbs Free Energy 0.195873 Eh
Sum of electronic and zero-point Energies -1803.279665 Eh
Sum of electronic and thermal Energies -1803.259251 Eh
Sum of electronic and thermal Enthalpies -1803.258307 Eh
Sum of electronic and thermal Free Energies -1803.332509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6426 0.8217 1.8041 3.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7748 -106.5726 -128.0508 1.5838 4.1524 -6.0360

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