GENERAL INFO

Title: 000248348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2OS
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: -1083.16580135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1616 2.1075 0.9803 2.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7200 -103.2693 -106.3485 -5.6904 0.1610 -0.2520

JOB |

Energies

Energy Value Units
SCF Done: -1083.16577845 Eh
Zero-point correction 0.198598 Eh
Thermal correction to Energy 0.212713 Eh
Thermal correction to Enthalpy 0.213658 Eh
Thermal correction to Gibbs Free Energy 0.152849 Eh
Sum of electronic and zero-point Energies -1082.967181 Eh
Sum of electronic and thermal Energies -1082.953065 Eh
Sum of electronic and thermal Enthalpies -1082.952121 Eh
Sum of electronic and thermal Free Energies -1083.012930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2829 -2.0772 -0.8890 2.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4247 -102.9794 -105.9199 7.7150 -2.3420 -1.2232

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