GENERAL INFO

Title: 000121023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 2 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: -1311.81684302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8890 3.5237 -0.0032 6.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1496 -103.3392 -90.6874 0.0452 -0.0027 0.0104

JOB |

Energies

Energy Value Units
SCF Done: -1311.81684573 Eh
Zero-point correction 0.178829 Eh
Thermal correction to Energy 0.193046 Eh
Thermal correction to Enthalpy 0.193990 Eh
Thermal correction to Gibbs Free Energy 0.136538 Eh
Sum of electronic and zero-point Energies -1311.638016 Eh
Sum of electronic and thermal Energies -1311.623800 Eh
Sum of electronic and thermal Enthalpies -1311.622855 Eh
Sum of electronic and thermal Free Energies -1311.680308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7431 -3.7566 -0.0058 6.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8437 -103.7181 -90.6871 3.0083 0.0032 -0.0237

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