GENERAL INFO

Title: 000114038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -994.389091622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3285 -0.0091 2.6855 4.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2948 -89.7621 -109.3151 0.0724 3.0251 0.0398

JOB |

Energies

Energy Value Units
SCF Done: -994.389088988 Eh
Zero-point correction 0.250981 Eh
Thermal correction to Energy 0.265237 Eh
Thermal correction to Enthalpy 0.266182 Eh
Thermal correction to Gibbs Free Energy 0.206196 Eh
Sum of electronic and zero-point Energies -994.138108 Eh
Sum of electronic and thermal Energies -994.123852 Eh
Sum of electronic and thermal Enthalpies -994.122907 Eh
Sum of electronic and thermal Free Energies -994.182893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3176 0.0043 -2.6991 4.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1234 -89.7621 -108.8192 -0.0698 2.9467 0.0495

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