GENERAL INFO

Title: 000141679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1255.87919201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7659 0.8482 0.2744 1.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2877 -86.0648 -119.8106 4.9618 -1.3988 -5.0689

JOB |

Energies

Energy Value Units
SCF Done: -1255.87916783 Eh
Zero-point correction 0.235602 Eh
Thermal correction to Energy 0.253433 Eh
Thermal correction to Enthalpy 0.254377 Eh
Thermal correction to Gibbs Free Energy 0.187961 Eh
Sum of electronic and zero-point Energies -1255.643566 Eh
Sum of electronic and thermal Energies -1255.625735 Eh
Sum of electronic and thermal Enthalpies -1255.624791 Eh
Sum of electronic and thermal Free Energies -1255.691207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4267 1.1592 -0.4147 1.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4241 -85.8871 -120.4014 -3.4992 -0.2879 2.2339

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