GENERAL INFO

Title: 000164553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 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: -1089.00640667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0192 -0.7836 0.0000 0.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9043 -101.5316 -124.7589 3.6596 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1089.00654485 Eh
Zero-point correction 0.217482 Eh
Thermal correction to Energy 0.230122 Eh
Thermal correction to Enthalpy 0.231066 Eh
Thermal correction to Gibbs Free Energy 0.178792 Eh
Sum of electronic and zero-point Energies -1088.789063 Eh
Sum of electronic and thermal Energies -1088.776423 Eh
Sum of electronic and thermal Enthalpies -1088.775479 Eh
Sum of electronic and thermal Free Energies -1088.827753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0369 0.7828 0.0000 0.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4319 -100.8202 -124.7615 -3.8260 0.0000 0.0000

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