GENERAL INFO

Title: 000090134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1502.08328309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9626 -0.0467 4.0853 5.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9995 -113.8320 -126.9859 -9.2860 -24.5467 -3.8947

JOB |

Energies

Energy Value Units
SCF Done: -1502.08329570 Eh
Zero-point correction 0.208797 Eh
Thermal correction to Energy 0.225317 Eh
Thermal correction to Enthalpy 0.226261 Eh
Thermal correction to Gibbs Free Energy 0.163998 Eh
Sum of electronic and zero-point Energies -1501.874499 Eh
Sum of electronic and thermal Energies -1501.857978 Eh
Sum of electronic and thermal Enthalpies -1501.857034 Eh
Sum of electronic and thermal Free Energies -1501.919298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9918 0.2237 4.0515 5.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5371 -113.5787 -126.4614 -11.8270 -22.8362 -4.1755

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