GENERAL INFO

Title: 000244067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2S
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: -893.879626684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5534 1.0148 -0.0005 1.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6996 -83.1238 -80.6478 9.2525 -0.0028 0.0189

JOB |

Energies

Energy Value Units
SCF Done: -893.879599826 Eh
Zero-point correction 0.176220 Eh
Thermal correction to Energy 0.187060 Eh
Thermal correction to Enthalpy 0.188005 Eh
Thermal correction to Gibbs Free Energy 0.139354 Eh
Sum of electronic and zero-point Energies -893.703380 Eh
Sum of electronic and thermal Energies -893.692539 Eh
Sum of electronic and thermal Enthalpies -893.691595 Eh
Sum of electronic and thermal Free Energies -893.740245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6245 -0.9727 0.0025 1.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7454 -84.5755 -80.6478 -7.4235 0.0166 0.0278

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