GENERAL INFO

Title: 000080039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 O 2 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: -969.690992886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4251 -3.4110 1.3644 3.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6620 -55.4474 -53.2198 -2.5181 -3.0129 3.8357

JOB |

Energies

Energy Value Units
SCF Done: -969.690966334 Eh
Zero-point correction 0.093155 Eh
Thermal correction to Energy 0.102213 Eh
Thermal correction to Enthalpy 0.103157 Eh
Thermal correction to Gibbs Free Energy 0.058307 Eh
Sum of electronic and zero-point Energies -969.597812 Eh
Sum of electronic and thermal Energies -969.588754 Eh
Sum of electronic and thermal Enthalpies -969.587809 Eh
Sum of electronic and thermal Free Energies -969.632659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1182 2.2093 0.9614 3.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9466 -51.3188 -52.2278 -4.7019 0.8385 -5.3007

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