GENERAL INFO

Title: 000143217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 O 1 P 1 S 1
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: -1090.83655709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0543 -0.0581 -5.2949 6.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9354 -74.2474 -83.7012 0.2151 8.7486 -0.1884

JOB |

Energies

Energy Value Units
SCF Done: -1090.83656072 Eh
Zero-point correction 0.229944 Eh
Thermal correction to Energy 0.245140 Eh
Thermal correction to Enthalpy 0.246084 Eh
Thermal correction to Gibbs Free Energy 0.185838 Eh
Sum of electronic and zero-point Energies -1090.606617 Eh
Sum of electronic and thermal Energies -1090.591421 Eh
Sum of electronic and thermal Enthalpies -1090.590476 Eh
Sum of electronic and thermal Free Energies -1090.650723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4348 0.0717 5.0551 6.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1157 -74.2426 -81.5574 -0.0956 -6.8664 -0.0644

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