GENERAL INFO

Title: 000215349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N2O4PS2
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: -1974.66918022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5058 -1.2937 2.9190 4.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0180 -141.3006 -149.6408 1.0140 -10.3331 -7.8402

JOB |

Energies

Energy Value Units
SCF Done: -1974.66903282 Eh
Zero-point correction 0.256763 Eh
Thermal correction to Energy 0.279000 Eh
Thermal correction to Enthalpy 0.279944 Eh
Thermal correction to Gibbs Free Energy 0.201218 Eh
Sum of electronic and zero-point Energies -1974.412270 Eh
Sum of electronic and thermal Energies -1974.390033 Eh
Sum of electronic and thermal Enthalpies -1974.389089 Eh
Sum of electronic and thermal Free Energies -1974.467815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6017 -1.9081 -2.4609 4.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2821 -139.9023 -145.6424 6.1232 -15.8170 4.6293

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