GENERAL INFO

Title: 000233929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14S3
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: -1773.12816220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0164 -4.9782 0.0215 4.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4140 -140.9642 -127.5442 0.1416 0.6693 0.0450

JOB |

Energies

Energy Value Units
SCF Done: -1773.12818486 Eh
Zero-point correction 0.242793 Eh
Thermal correction to Energy 0.260598 Eh
Thermal correction to Enthalpy 0.261542 Eh
Thermal correction to Gibbs Free Energy 0.191358 Eh
Sum of electronic and zero-point Energies -1772.885392 Eh
Sum of electronic and thermal Energies -1772.867587 Eh
Sum of electronic and thermal Enthalpies -1772.866642 Eh
Sum of electronic and thermal Free Energies -1772.936827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 -4.9780 -0.0085 4.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0749 -136.0581 -126.8837 -0.0545 3.9112 -0.0086

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