GENERAL INFO

Title: 000065413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -749.059220940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6762 0.5755 -2.1012 2.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1034 -67.1884 -63.1622 6.4924 -3.7339 -4.9020

JOB |

Energies

Energy Value Units
SCF Done: -749.059190146 Eh
Zero-point correction 0.218089 Eh
Thermal correction to Energy 0.231152 Eh
Thermal correction to Enthalpy 0.232096 Eh
Thermal correction to Gibbs Free Energy 0.177078 Eh
Sum of electronic and zero-point Energies -748.841101 Eh
Sum of electronic and thermal Energies -748.828038 Eh
Sum of electronic and thermal Enthalpies -748.827094 Eh
Sum of electronic and thermal Free Energies -748.882112 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7331 0.5192 2.0698 2.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6799 -66.8634 -62.9812 -6.4265 -3.2863 4.8219

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