GENERAL INFO

Title: 000185782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 N 1 S 3
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: -1671.38513132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6515 2.3953 0.0773 2.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3814 -103.4565 -115.7191 -3.2257 0.4515 0.3638

JOB |

Energies

Energy Value Units
SCF Done: -1671.38513458 Eh
Zero-point correction 0.146025 Eh
Thermal correction to Energy 0.159162 Eh
Thermal correction to Enthalpy 0.160107 Eh
Thermal correction to Gibbs Free Energy 0.103851 Eh
Sum of electronic and zero-point Energies -1671.239110 Eh
Sum of electronic and thermal Energies -1671.225972 Eh
Sum of electronic and thermal Enthalpies -1671.225028 Eh
Sum of electronic and thermal Free Energies -1671.281284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6376 2.4003 -0.0028 2.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3492 -103.0352 -115.7383 -3.0411 0.0015 0.0092

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