GENERAL INFO

Title: 000129113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 O 3 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: -1315.59570259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6657 3.3433 0.2558 3.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2104 -136.2464 -130.9271 -7.1938 -6.7718 -1.6660

JOB |

Energies

Energy Value Units
SCF Done: -1315.59573573 Eh
Zero-point correction 0.248899 Eh
Thermal correction to Energy 0.266624 Eh
Thermal correction to Enthalpy 0.267568 Eh
Thermal correction to Gibbs Free Energy 0.201437 Eh
Sum of electronic and zero-point Energies -1315.346837 Eh
Sum of electronic and thermal Energies -1315.329112 Eh
Sum of electronic and thermal Enthalpies -1315.328168 Eh
Sum of electronic and thermal Free Energies -1315.394299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9802 -1.6753 -0.0004 3.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5848 -119.1208 -130.1034 6.4916 5.0573 4.5982

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