GENERAL INFO

Title: 000058948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 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: -1275.84497269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1549 0.1091 1.7731 2.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5693 -90.6026 -100.0368 6.0744 2.9646 -2.6486

JOB |

Energies

Energy Value Units
SCF Done: -1275.84492597 Eh
Zero-point correction 0.192951 Eh
Thermal correction to Energy 0.204261 Eh
Thermal correction to Enthalpy 0.205205 Eh
Thermal correction to Gibbs Free Energy 0.154990 Eh
Sum of electronic and zero-point Energies -1275.651975 Eh
Sum of electronic and thermal Energies -1275.640665 Eh
Sum of electronic and thermal Enthalpies -1275.639721 Eh
Sum of electronic and thermal Free Energies -1275.689936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0336 1.0972 1.4898 2.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2751 -92.1609 -96.6732 2.7507 -6.0217 -4.6275

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