GENERAL INFO

Title: 000147560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80773
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: -933.134277296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8709 0.0428 0.1306 1.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3696 -79.5023 -93.9982 8.2018 1.7347 4.0517

JOB |

Energies

Energy Value Units
SCF Done: -933.134269321 Eh
Zero-point correction 0.205145 Eh
Thermal correction to Energy 0.218588 Eh
Thermal correction to Enthalpy 0.219532 Eh
Thermal correction to Gibbs Free Energy 0.164949 Eh
Sum of electronic and zero-point Energies -932.929124 Eh
Sum of electronic and thermal Energies -932.915681 Eh
Sum of electronic and thermal Enthalpies -932.914737 Eh
Sum of electronic and thermal Free Energies -932.969321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8582 -0.2511 0.0509 1.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1772 -76.7495 -95.0089 8.9801 1.1850 0.0082

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