GENERAL INFO

Title: 000141397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 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: -874.499405869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1278 1.8946 0.0778 4.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1082 -75.8597 -78.4268 -3.5469 0.1766 -0.1031

JOB |

Energies

Energy Value Units
SCF Done: -874.499412052 Eh
Zero-point correction 0.135734 Eh
Thermal correction to Energy 0.147151 Eh
Thermal correction to Enthalpy 0.148095 Eh
Thermal correction to Gibbs Free Energy 0.095609 Eh
Sum of electronic and zero-point Energies -874.363678 Eh
Sum of electronic and thermal Energies -874.352261 Eh
Sum of electronic and thermal Enthalpies -874.351317 Eh
Sum of electronic and thermal Free Energies -874.403803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8717 2.3747 0.0728 4.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1392 -76.6629 -78.4251 -2.1470 0.2499 -0.0932

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