GENERAL INFO

Title: 000115625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 2 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: -937.171862358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9583 -0.3391 -0.6342 1.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6808 -84.8596 -89.3295 -1.8888 -9.4490 -6.4516

JOB |

Energies

Energy Value Units
SCF Done: -937.171841673 Eh
Zero-point correction 0.217639 Eh
Thermal correction to Energy 0.231425 Eh
Thermal correction to Enthalpy 0.232369 Eh
Thermal correction to Gibbs Free Energy 0.174802 Eh
Sum of electronic and zero-point Energies -936.954203 Eh
Sum of electronic and thermal Energies -936.940417 Eh
Sum of electronic and thermal Enthalpies -936.939473 Eh
Sum of electronic and thermal Free Energies -936.997039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9149 -0.4151 0.6532 1.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4601 -85.7043 -89.5169 1.0160 -8.0643 7.2540

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