GENERAL INFO

Title: 000124881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 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: -879.037375534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5538 -3.9853 -1.0280 4.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7126 -84.8855 -82.8689 -17.8332 -1.1031 2.4505

JOB |

Energies

Energy Value Units
SCF Done: -879.037362102 Eh
Zero-point correction 0.211308 Eh
Thermal correction to Energy 0.223836 Eh
Thermal correction to Enthalpy 0.224780 Eh
Thermal correction to Gibbs Free Energy 0.168190 Eh
Sum of electronic and zero-point Energies -878.826054 Eh
Sum of electronic and thermal Energies -878.813527 Eh
Sum of electronic and thermal Enthalpies -878.812582 Eh
Sum of electronic and thermal Free Energies -878.869172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9773 -3.9273 -0.1312 4.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3788 -78.8762 -84.1505 -14.0390 3.4951 3.2363

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