GENERAL INFO

Title: 000275764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO3S
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: -1103.32010470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0399 3.1102 1.9593 3.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6683 -104.1561 -97.0869 -0.5709 2.3815 9.0051

JOB |

Energies

Energy Value Units
SCF Done: -1103.32011243 Eh
Zero-point correction 0.201713 Eh
Thermal correction to Energy 0.216666 Eh
Thermal correction to Enthalpy 0.217610 Eh
Thermal correction to Gibbs Free Energy 0.157660 Eh
Sum of electronic and zero-point Energies -1103.118400 Eh
Sum of electronic and thermal Energies -1103.103447 Eh
Sum of electronic and thermal Enthalpies -1103.102502 Eh
Sum of electronic and thermal Free Energies -1103.162452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1460 -3.5170 -0.9548 3.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3612 -96.7462 -103.3474 -0.9324 -0.8234 9.7254

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