GENERAL INFO

Title: 000117686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1141.18594030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5029 7.8163 -1.5362 8.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8418 -122.9949 -96.6736 9.1765 9.5615 -3.6417

JOB |

Energies

Energy Value Units
SCF Done: -1141.18594290 Eh
Zero-point correction 0.205119 Eh
Thermal correction to Energy 0.221070 Eh
Thermal correction to Enthalpy 0.222014 Eh
Thermal correction to Gibbs Free Energy 0.160417 Eh
Sum of electronic and zero-point Energies -1140.980824 Eh
Sum of electronic and thermal Energies -1140.964873 Eh
Sum of electronic and thermal Enthalpies -1140.963929 Eh
Sum of electronic and thermal Free Energies -1141.025526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5124 -7.7895 -1.6524 8.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6536 -121.6549 -96.7709 9.3145 -9.2449 3.5117

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