GENERAL INFO

Title: 000099773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 1 S 2
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: -1350.99906199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6349 -1.7650 -0.1930 1.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8778 -108.6263 -98.3472 -9.3432 1.1085 0.6621

JOB |

Energies

Energy Value Units
SCF Done: -1350.99916840 Eh
Zero-point correction 0.195772 Eh
Thermal correction to Energy 0.209703 Eh
Thermal correction to Enthalpy 0.210647 Eh
Thermal correction to Gibbs Free Energy 0.153193 Eh
Sum of electronic and zero-point Energies -1350.803397 Eh
Sum of electronic and thermal Energies -1350.789465 Eh
Sum of electronic and thermal Enthalpies -1350.788521 Eh
Sum of electronic and thermal Free Energies -1350.845975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7853 -1.6775 -0.3520 1.8854

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2005 -106.2947 -98.2602 -9.3361 0.5019 -0.6283

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