GENERAL INFO

Title: 000288547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2S
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: -931.929346996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1440 1.1299 -1.6543 2.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3502 -86.7678 -88.5440 3.3515 7.0890 3.5113

JOB |

Energies

Energy Value Units
SCF Done: -931.929343003 Eh
Zero-point correction 0.184650 Eh
Thermal correction to Energy 0.196491 Eh
Thermal correction to Enthalpy 0.197435 Eh
Thermal correction to Gibbs Free Energy 0.145196 Eh
Sum of electronic and zero-point Energies -931.744693 Eh
Sum of electronic and thermal Energies -931.732852 Eh
Sum of electronic and thermal Enthalpies -931.731908 Eh
Sum of electronic and thermal Free Energies -931.784147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1680 -1.2689 -1.5168 2.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3963 -87.0939 -87.8192 2.4750 -7.3101 -3.4772

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