GENERAL INFO

Title: 000157283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 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: -933.106708034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6612 -3.6632 2.6417 4.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3816 -88.3112 -92.1217 -5.5066 5.2411 4.3255

JOB |

Energies

Energy Value Units
SCF Done: -933.106705204 Eh
Zero-point correction 0.207501 Eh
Thermal correction to Energy 0.219311 Eh
Thermal correction to Enthalpy 0.220255 Eh
Thermal correction to Gibbs Free Energy 0.167260 Eh
Sum of electronic and zero-point Energies -932.899204 Eh
Sum of electronic and thermal Energies -932.887394 Eh
Sum of electronic and thermal Enthalpies -932.886450 Eh
Sum of electronic and thermal Free Energies -932.939445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5065 3.7948 2.5468 4.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9863 -87.3965 -92.1203 -4.9168 -4.2394 -4.1383

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