GENERAL INFO

Title: 000113884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1 O 1 S 2
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: -1618.53906035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9149 -1.7686 3.4977 7.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2220 -131.3547 -148.5234 -19.6792 12.6684 1.7515

JOB |

Energies

Energy Value Units
SCF Done: -1618.53904538 Eh
Zero-point correction 0.257776 Eh
Thermal correction to Energy 0.276312 Eh
Thermal correction to Enthalpy 0.277256 Eh
Thermal correction to Gibbs Free Energy 0.209823 Eh
Sum of electronic and zero-point Energies -1618.281270 Eh
Sum of electronic and thermal Energies -1618.262733 Eh
Sum of electronic and thermal Enthalpies -1618.261789 Eh
Sum of electronic and thermal Free Energies -1618.329222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9970 -2.5340 2.8218 7.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4968 -132.5288 -146.5764 -21.0166 6.5773 5.3437

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