GENERAL INFO

Title: 000268550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO3S
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: -1256.54013591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6149 -4.6164 -3.2666 7.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2473 -118.2763 -127.1699 4.1343 1.3622 -9.5470

JOB |

Energies

Energy Value Units
SCF Done: -1256.54013111 Eh
Zero-point correction 0.244718 Eh
Thermal correction to Energy 0.262459 Eh
Thermal correction to Enthalpy 0.263404 Eh
Thermal correction to Gibbs Free Energy 0.197286 Eh
Sum of electronic and zero-point Energies -1256.295413 Eh
Sum of electronic and thermal Energies -1256.277672 Eh
Sum of electronic and thermal Enthalpies -1256.276728 Eh
Sum of electronic and thermal Free Energies -1256.342845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6259 4.5864 -3.2933 7.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6437 -116.5229 -127.4646 4.4663 -1.3407 8.8690

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