GENERAL INFO

Title: 000214658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15N2O3PS2
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: -1785.29437122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1132 0.3450 2.3665 3.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2030 -129.2044 -118.3847 8.3087 9.2700 -4.2181

JOB |

Energies

Energy Value Units
SCF Done: -1785.29429749 Eh
Zero-point correction 0.232436 Eh
Thermal correction to Energy 0.253055 Eh
Thermal correction to Enthalpy 0.253999 Eh
Thermal correction to Gibbs Free Energy 0.179068 Eh
Sum of electronic and zero-point Energies -1785.061861 Eh
Sum of electronic and thermal Energies -1785.041242 Eh
Sum of electronic and thermal Enthalpies -1785.040298 Eh
Sum of electronic and thermal Free Energies -1785.115230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0465 0.8271 -2.3043 3.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3149 -126.6840 -118.0499 -13.4165 3.2752 -0.6041

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