GENERAL INFO

Title: 000270310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O4S
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: -1281.16085986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5246 -3.2365 -0.4971 7.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0012 -131.1127 -127.7347 -9.4243 -10.6981 -7.2549

JOB |

Energies

Energy Value Units
SCF Done: -1281.16084597 Eh
Zero-point correction 0.315443 Eh
Thermal correction to Energy 0.338565 Eh
Thermal correction to Enthalpy 0.339509 Eh
Thermal correction to Gibbs Free Energy 0.260303 Eh
Sum of electronic and zero-point Energies -1280.845403 Eh
Sum of electronic and thermal Energies -1280.822281 Eh
Sum of electronic and thermal Enthalpies -1280.821337 Eh
Sum of electronic and thermal Free Energies -1280.900543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6074 3.0753 -0.4165 7.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2493 -131.3965 -127.3202 -10.0888 10.1453 7.4227

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