GENERAL INFO

Title: 000265876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO4S
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: -1370.95649644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7966 -4.7190 -3.1733 5.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9469 -145.1488 -141.6204 -29.9702 5.3376 -0.3683

JOB |

Energies

Energy Value Units
SCF Done: -1370.95648848 Eh
Zero-point correction 0.275510 Eh
Thermal correction to Energy 0.296943 Eh
Thermal correction to Enthalpy 0.297887 Eh
Thermal correction to Gibbs Free Energy 0.221423 Eh
Sum of electronic and zero-point Energies -1370.680978 Eh
Sum of electronic and thermal Energies -1370.659546 Eh
Sum of electronic and thermal Enthalpies -1370.658601 Eh
Sum of electronic and thermal Free Energies -1370.735066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6392 3.7646 -4.2888 5.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3663 -141.1955 -141.0066 -30.7152 2.7540 0.9402

Report data Creative Commons License
This HTML file Creative Commons License