GENERAL INFO

Title: 000142261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -747.875258247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1587 -1.2821 -0.0574 1.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4113 -63.0537 -67.6658 -4.1053 0.9734 3.0003

JOB |

Energies

Energy Value Units
SCF Done: -747.875165656 Eh
Zero-point correction 0.197610 Eh
Thermal correction to Energy 0.208424 Eh
Thermal correction to Enthalpy 0.209368 Eh
Thermal correction to Gibbs Free Energy 0.161874 Eh
Sum of electronic and zero-point Energies -747.677556 Eh
Sum of electronic and thermal Energies -747.666741 Eh
Sum of electronic and thermal Enthalpies -747.665797 Eh
Sum of electronic and thermal Free Energies -747.713292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1219 1.2395 -0.3484 1.2933

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7501 -63.9852 -66.0917 -4.4513 -0.3252 -3.6193

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