GENERAL INFO

Title: 000006713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -1311.11111592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9930 -3.0649 0.6028 7.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0086 -119.5428 -128.6437 -29.6496 0.8753 2.4697

JOB |

Energies

Energy Value Units
SCF Done: -1311.11117784 Eh
Zero-point correction 0.186695 Eh
Thermal correction to Energy 0.203088 Eh
Thermal correction to Enthalpy 0.204032 Eh
Thermal correction to Gibbs Free Energy 0.142802 Eh
Sum of electronic and zero-point Energies -1310.924483 Eh
Sum of electronic and thermal Energies -1310.908090 Eh
Sum of electronic and thermal Enthalpies -1310.907146 Eh
Sum of electronic and thermal Free Energies -1310.968376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2053 2.4932 -0.7262 7.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5252 -114.5881 -128.9132 27.2718 -2.5683 1.7647

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