GENERAL INFO

Title: 000094503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 O 4 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: -1275.40732767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9445 -3.3429 0.3280 3.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3863 -120.9690 -125.0383 13.0654 -2.5028 -0.5796

JOB |

Energies

Energy Value Units
SCF Done: -1275.40728301 Eh
Zero-point correction 0.212428 Eh
Thermal correction to Energy 0.229444 Eh
Thermal correction to Enthalpy 0.230389 Eh
Thermal correction to Gibbs Free Energy 0.166593 Eh
Sum of electronic and zero-point Energies -1275.194855 Eh
Sum of electronic and thermal Energies -1275.177839 Eh
Sum of electronic and thermal Enthalpies -1275.176894 Eh
Sum of electronic and thermal Free Energies -1275.240690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8839 3.3754 0.0398 3.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4914 -121.1059 -125.1618 -14.0479 0.0622 -0.0839

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