GENERAL INFO

Title: 000208255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 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: -1256.55685088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8144 -1.6658 -3.8712 5.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5405 -132.4820 -122.6544 -1.5124 -6.8666 -9.3793

JOB |

Energies

Energy Value Units
SCF Done: -1256.55688347 Eh
Zero-point correction 0.245937 Eh
Thermal correction to Energy 0.263424 Eh
Thermal correction to Enthalpy 0.264368 Eh
Thermal correction to Gibbs Free Energy 0.199447 Eh
Sum of electronic and zero-point Energies -1256.310947 Eh
Sum of electronic and thermal Energies -1256.293459 Eh
Sum of electronic and thermal Enthalpies -1256.292515 Eh
Sum of electronic and thermal Free Energies -1256.357437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7331 -2.0458 3.7450 5.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9967 -132.7732 -121.0466 3.5849 -7.0433 7.5197

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