GENERAL INFO

Title: 000139087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 1 O 2 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: -987.700300160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1005 0.7429 -0.0983 2.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5908 -88.1690 -91.4047 9.7975 -0.7198 -0.1556

JOB |

Energies

Energy Value Units
SCF Done: -987.700305037 Eh
Zero-point correction 0.146759 Eh
Thermal correction to Energy 0.158548 Eh
Thermal correction to Enthalpy 0.159492 Eh
Thermal correction to Gibbs Free Energy 0.107380 Eh
Sum of electronic and zero-point Energies -987.553546 Eh
Sum of electronic and thermal Energies -987.541757 Eh
Sum of electronic and thermal Enthalpies -987.540813 Eh
Sum of electronic and thermal Free Energies -987.592925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1026 0.7432 -0.0031 2.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8200 -87.9426 -91.4068 9.4876 -0.0225 0.0168

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