GENERAL INFO

Title: 000070799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 2 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: -933.619674369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3389 -1.6197 -1.0884 1.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3665 -74.9205 -85.9205 1.8540 6.7079 -3.9621

JOB |

Energies

Energy Value Units
SCF Done: -933.619641091 Eh
Zero-point correction 0.153620 Eh
Thermal correction to Energy 0.164713 Eh
Thermal correction to Enthalpy 0.165657 Eh
Thermal correction to Gibbs Free Energy 0.114954 Eh
Sum of electronic and zero-point Energies -933.466021 Eh
Sum of electronic and thermal Energies -933.454928 Eh
Sum of electronic and thermal Enthalpies -933.453984 Eh
Sum of electronic and thermal Free Energies -933.504687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0971 1.6667 1.0659 1.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6292 -74.9815 -85.9288 -2.2717 -5.9611 -4.8068

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