GENERAL INFO

Title: 000066173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -668.178598252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3969 0.0000 -0.4650 1.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2684 -42.8307 -48.6996 0.0006 -2.7174 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -668.178586798 Eh
Zero-point correction 0.120947 Eh
Thermal correction to Energy 0.127924 Eh
Thermal correction to Enthalpy 0.128868 Eh
Thermal correction to Gibbs Free Energy 0.089417 Eh
Sum of electronic and zero-point Energies -668.057640 Eh
Sum of electronic and thermal Energies -668.050663 Eh
Sum of electronic and thermal Enthalpies -668.049718 Eh
Sum of electronic and thermal Free Energies -668.089170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4016 0.0000 -0.4505 1.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1717 -42.8307 -48.6576 0.0001 2.7115 -0.0001

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