GENERAL INFO

Title: 000067625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 1 O 2 P 1 S 3
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: -2014.82746812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7713 -0.6459 -0.1796 2.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5585 -103.5246 -124.3602 -7.1856 -6.6832 -2.3611

JOB |

Energies

Energy Value Units
SCF Done: -2014.82730115 Eh
Zero-point correction 0.209266 Eh
Thermal correction to Energy 0.226979 Eh
Thermal correction to Enthalpy 0.227923 Eh
Thermal correction to Gibbs Free Energy 0.160267 Eh
Sum of electronic and zero-point Energies -2014.618035 Eh
Sum of electronic and thermal Energies -2014.600322 Eh
Sum of electronic and thermal Enthalpies -2014.599378 Eh
Sum of electronic and thermal Free Energies -2014.667034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8495 0.0039 -0.0849 2.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7667 -105.1732 -125.5246 1.0578 2.6220 -2.7674

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