GENERAL INFO

Title: 000074337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1088.22755269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5772 0.0970 -0.4920 0.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8587 -108.6126 -100.9343 -9.1626 -10.4757 -3.6294

JOB |

Energies

Energy Value Units
SCF Done: -1088.22750617 Eh
Zero-point correction 0.220508 Eh
Thermal correction to Energy 0.234792 Eh
Thermal correction to Enthalpy 0.235736 Eh
Thermal correction to Gibbs Free Energy 0.177725 Eh
Sum of electronic and zero-point Energies -1088.006998 Eh
Sum of electronic and thermal Energies -1087.992714 Eh
Sum of electronic and thermal Enthalpies -1087.991770 Eh
Sum of electronic and thermal Free Energies -1088.049781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5594 -0.0519 0.5184 0.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5457 -112.0113 -100.8556 7.7119 -8.4265 3.8139

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