GENERAL INFO

Title: 000233118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO3S
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: -1293.59993948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9482 0.0098 -1.0802 1.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5508 -109.3236 -142.6600 0.0613 0.4252 -0.0373

JOB |

Energies

Energy Value Units
SCF Done: -1293.59987734 Eh
Zero-point correction 0.232321 Eh
Thermal correction to Energy 0.248880 Eh
Thermal correction to Enthalpy 0.249824 Eh
Thermal correction to Gibbs Free Energy 0.187037 Eh
Sum of electronic and zero-point Energies -1293.367557 Eh
Sum of electronic and thermal Energies -1293.350997 Eh
Sum of electronic and thermal Enthalpies -1293.350053 Eh
Sum of electronic and thermal Free Energies -1293.412840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8477 -0.0002 -1.1614 1.4378

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2954 -109.3253 -142.0056 0.0160 -2.7577 0.0480

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