GENERAL INFO

Title: 000282255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O3S
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: -1279.75315506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1972 -4.8784 2.2922 5.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0650 -165.1545 -127.7896 -0.1280 -0.0010 -3.1489

JOB |

Energies

Energy Value Units
SCF Done: -1279.75309223 Eh
Zero-point correction 0.284827 Eh
Thermal correction to Energy 0.303029 Eh
Thermal correction to Enthalpy 0.303973 Eh
Thermal correction to Gibbs Free Energy 0.236543 Eh
Sum of electronic and zero-point Energies -1279.468265 Eh
Sum of electronic and thermal Energies -1279.450063 Eh
Sum of electronic and thermal Enthalpies -1279.449119 Eh
Sum of electronic and thermal Free Energies -1279.516549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0333 -5.0779 1.8191 5.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1344 -161.3484 -128.4127 1.1918 -0.7691 -7.5829

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