GENERAL INFO

Title: 000298567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O2S
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: -1204.60176292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2205 -1.4109 -0.4636 6.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9580 -100.4270 -127.5123 -6.1838 -4.1724 4.9538

JOB |

Energies

Energy Value Units
SCF Done: -1204.60180545 Eh
Zero-point correction 0.281006 Eh
Thermal correction to Energy 0.299059 Eh
Thermal correction to Enthalpy 0.300003 Eh
Thermal correction to Gibbs Free Energy 0.233810 Eh
Sum of electronic and zero-point Energies -1204.320799 Eh
Sum of electronic and thermal Energies -1204.302746 Eh
Sum of electronic and thermal Enthalpies -1204.301802 Eh
Sum of electronic and thermal Free Energies -1204.367995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5954 -4.4316 -0.3741 6.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0485 -103.0450 -128.9407 -9.6125 -2.0978 -4.5937

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