GENERAL INFO

Title: 000144305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 2 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: -1028.12996463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0549 -5.4954 0.7309 5.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0199 -103.0660 -93.6773 -13.1554 2.2966 -3.0808

JOB |

Energies

Energy Value Units
SCF Done: -1028.12999556 Eh
Zero-point correction 0.195890 Eh
Thermal correction to Energy 0.210415 Eh
Thermal correction to Enthalpy 0.211359 Eh
Thermal correction to Gibbs Free Energy 0.150308 Eh
Sum of electronic and zero-point Energies -1027.934106 Eh
Sum of electronic and thermal Energies -1027.919581 Eh
Sum of electronic and thermal Enthalpies -1027.918637 Eh
Sum of electronic and thermal Free Energies -1027.979688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4977 -5.5073 -0.3997 5.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1130 -101.5910 -94.1279 11.1544 1.6428 3.3232

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