GENERAL INFO

Title: 000138085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -782.067433410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.8680 0.0001 1.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6966 -67.6182 -76.4655 -0.0002 0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -782.067433410 Eh
Zero-point correction 0.123949 Eh
Thermal correction to Energy 0.131755 Eh
Thermal correction to Enthalpy 0.132700 Eh
Thermal correction to Gibbs Free Energy 0.091161 Eh
Sum of electronic and zero-point Energies -781.943484 Eh
Sum of electronic and thermal Energies -781.935678 Eh
Sum of electronic and thermal Enthalpies -781.934734 Eh
Sum of electronic and thermal Free Energies -781.976273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.8680 -0.0001 1.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6965 -66.5812 -76.4655 0.0003 0.0002 -0.0003

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