GENERAL INFO

Title: 000098087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 5 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: -1318.25788428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4818 -2.9827 -2.2740 4.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3328 -132.4950 -127.1644 -14.2347 -9.0154 -6.4117

JOB |

Energies

Energy Value Units
SCF Done: -1318.25783575 Eh
Zero-point correction 0.315633 Eh
Thermal correction to Energy 0.335652 Eh
Thermal correction to Enthalpy 0.336596 Eh
Thermal correction to Gibbs Free Energy 0.265729 Eh
Sum of electronic and zero-point Energies -1317.942203 Eh
Sum of electronic and thermal Energies -1317.922184 Eh
Sum of electronic and thermal Enthalpies -1317.921240 Eh
Sum of electronic and thermal Free Energies -1317.992107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3505 3.3641 -1.8387 4.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3184 -132.2973 -125.3318 -17.0781 7.3951 4.8440

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