GENERAL INFO

Title: 000239462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2OS
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: -1007.08945101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0706 -2.4941 3.1993 4.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6710 -92.1846 -93.8664 -13.9057 17.7605 2.7925

JOB |

Energies

Energy Value Units
SCF Done: -1007.08942592 Eh
Zero-point correction 0.187505 Eh
Thermal correction to Energy 0.199882 Eh
Thermal correction to Enthalpy 0.200826 Eh
Thermal correction to Gibbs Free Energy 0.146568 Eh
Sum of electronic and zero-point Energies -1006.901921 Eh
Sum of electronic and thermal Energies -1006.889544 Eh
Sum of electronic and thermal Enthalpies -1006.888600 Eh
Sum of electronic and thermal Free Energies -1006.942858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1399 4.0161 0.1852 4.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1027 -94.5700 -90.1371 22.0521 0.9057 -0.3937

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