GENERAL INFO

Title: 000043585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1239.49149378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3310 -3.4971 0.6545 3.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9041 -131.4032 -114.1669 1.6822 1.9312 -1.4508

JOB |

Energies

Energy Value Units
SCF Done: -1239.49144530 Eh
Zero-point correction 0.237134 Eh
Thermal correction to Energy 0.254081 Eh
Thermal correction to Enthalpy 0.255025 Eh
Thermal correction to Gibbs Free Energy 0.189428 Eh
Sum of electronic and zero-point Energies -1239.254311 Eh
Sum of electronic and thermal Energies -1239.237364 Eh
Sum of electronic and thermal Enthalpies -1239.236420 Eh
Sum of electronic and thermal Free Energies -1239.302018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5306 -3.4149 0.9076 3.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6488 -127.6324 -118.7035 0.3876 1.6679 7.8816

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