GENERAL INFO

Title: 000168019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -1485.45372666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8572 0.2129 1.8008 2.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3208 -76.9693 -94.5948 2.0207 0.2669 3.3420

JOB |

Energies

Energy Value Units
SCF Done: -1485.45360804 Eh
Zero-point correction 0.178403 Eh
Thermal correction to Energy 0.193411 Eh
Thermal correction to Enthalpy 0.194355 Eh
Thermal correction to Gibbs Free Energy 0.133449 Eh
Sum of electronic and zero-point Energies -1485.275205 Eh
Sum of electronic and thermal Energies -1485.260197 Eh
Sum of electronic and thermal Enthalpies -1485.259253 Eh
Sum of electronic and thermal Free Energies -1485.320159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9030 0.1963 -1.7801 2.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4923 -77.0884 -94.5869 -2.5736 -0.6479 -3.5134

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