GENERAL INFO

Title: 000208406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 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: -1405.06838370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2043 -3.8693 0.0400 4.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0853 -101.3765 -111.9805 -6.0936 -1.1317 -0.9959

JOB |

Energies

Energy Value Units
SCF Done: -1405.06839433 Eh
Zero-point correction 0.188772 Eh
Thermal correction to Energy 0.203511 Eh
Thermal correction to Enthalpy 0.204455 Eh
Thermal correction to Gibbs Free Energy 0.144920 Eh
Sum of electronic and zero-point Energies -1404.879622 Eh
Sum of electronic and thermal Energies -1404.864884 Eh
Sum of electronic and thermal Enthalpies -1404.863940 Eh
Sum of electronic and thermal Free Energies -1404.923474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8733 -2.8544 -0.1490 4.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5962 -104.2370 -111.1598 -3.5681 -3.8201 2.2754

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