GENERAL INFO

Title: 000010018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 F 1 O 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: -729.290859385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5782 0.4749 -0.1795 1.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0863 -51.2779 -47.9914 -11.3008 1.5923 2.0036

JOB |

Energies

Energy Value Units
SCF Done: -729.290859908 Eh
Zero-point correction 0.104435 Eh
Thermal correction to Energy 0.112471 Eh
Thermal correction to Enthalpy 0.113415 Eh
Thermal correction to Gibbs Free Energy 0.070187 Eh
Sum of electronic and zero-point Energies -729.186425 Eh
Sum of electronic and thermal Energies -729.178389 Eh
Sum of electronic and thermal Enthalpies -729.177445 Eh
Sum of electronic and thermal Free Energies -729.220673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5646 0.5477 0.0222 1.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1690 -52.6248 -47.1479 -10.8074 -2.4489 0.2270

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