GENERAL INFO

Title: 000208392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 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: -971.434170386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1670 6.0065 -0.3140 6.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7758 -97.4825 -92.0052 -2.2277 6.3461 10.4715

JOB |

Energies

Energy Value Units
SCF Done: -971.434116273 Eh
Zero-point correction 0.225619 Eh
Thermal correction to Energy 0.240542 Eh
Thermal correction to Enthalpy 0.241486 Eh
Thermal correction to Gibbs Free Energy 0.181085 Eh
Sum of electronic and zero-point Energies -971.208497 Eh
Sum of electronic and thermal Energies -971.193575 Eh
Sum of electronic and thermal Enthalpies -971.192630 Eh
Sum of electronic and thermal Free Energies -971.253031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9037 -5.9289 -0.4927 6.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8548 -95.4392 -91.5171 -1.8086 -6.1977 -10.0380

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