GENERAL INFO

Title: 000129698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67022
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: -933.104580611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7953 -0.4470 -0.2850 0.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4148 -87.2786 -91.7460 -4.7539 -3.1791 3.1876

JOB |

Energies

Energy Value Units
SCF Done: -933.104539080 Eh
Zero-point correction 0.205498 Eh
Thermal correction to Energy 0.218399 Eh
Thermal correction to Enthalpy 0.219343 Eh
Thermal correction to Gibbs Free Energy 0.164952 Eh
Sum of electronic and zero-point Energies -932.899041 Eh
Sum of electronic and thermal Energies -932.886140 Eh
Sum of electronic and thermal Enthalpies -932.885196 Eh
Sum of electronic and thermal Free Energies -932.939587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8101 -0.4661 0.2004 0.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1695 -86.0131 -92.7295 5.7577 -2.1344 -2.2362

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