GENERAL INFO

Title: 000076681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 1 S 1
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: -837.377631487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5470 1.5411 -2.6187 3.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4502 -75.6726 -80.2662 -11.2935 11.0314 3.9499

JOB |

Energies

Energy Value Units
SCF Done: -837.377633151 Eh
Zero-point correction 0.138254 Eh
Thermal correction to Energy 0.148201 Eh
Thermal correction to Enthalpy 0.149146 Eh
Thermal correction to Gibbs Free Energy 0.101954 Eh
Sum of electronic and zero-point Energies -837.239379 Eh
Sum of electronic and thermal Energies -837.229432 Eh
Sum of electronic and thermal Enthalpies -837.228488 Eh
Sum of electronic and thermal Free Energies -837.275679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6891 1.2775 2.6721 3.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6176 -71.2340 -81.6559 11.3235 11.4516 -3.0115

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