GENERAL INFO

Title: 000095741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -1311.74634428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6394 -0.8693 1.1111 1.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1447 -102.2286 -99.9113 4.9451 -2.7589 11.9020

JOB |

Energies

Energy Value Units
SCF Done: -1311.74632136 Eh
Zero-point correction 0.166153 Eh
Thermal correction to Energy 0.178570 Eh
Thermal correction to Enthalpy 0.179514 Eh
Thermal correction to Gibbs Free Energy 0.125433 Eh
Sum of electronic and zero-point Energies -1311.580168 Eh
Sum of electronic and thermal Energies -1311.567751 Eh
Sum of electronic and thermal Enthalpies -1311.566807 Eh
Sum of electronic and thermal Free Energies -1311.620888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7759 -1.1365 0.7112 1.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0343 -107.7893 -92.1403 8.0086 -1.7745 7.5185

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