GENERAL INFO

Title: 000022806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1085.85637093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1961 -0.4674 -0.0352 2.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4947 -113.4426 -108.4007 -13.6489 -0.3621 -0.3341

JOB |

Energies

Energy Value Units
SCF Done: -1085.85641221 Eh
Zero-point correction 0.176343 Eh
Thermal correction to Energy 0.188784 Eh
Thermal correction to Enthalpy 0.189728 Eh
Thermal correction to Gibbs Free Energy 0.137342 Eh
Sum of electronic and zero-point Energies -1085.680069 Eh
Sum of electronic and thermal Energies -1085.667629 Eh
Sum of electronic and thermal Enthalpies -1085.666684 Eh
Sum of electronic and thermal Free Energies -1085.719070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2428 0.1201 -0.0049 2.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1495 -108.5312 -108.3856 16.8863 0.0095 0.0128

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