GENERAL INFO

Title: 000238605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NS
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: -991.983338403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2737 -1.5558 1.3417 2.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0535 -104.0683 -101.6426 23.0086 -14.5995 5.1400

JOB |

Energies

Energy Value Units
SCF Done: -1269.32730265 Eh
Zero-point correction 1.332395 Eh
Thermal correction to Energy 1.335803 Eh
Thermal correction to Enthalpy 1.336747 Eh
Thermal correction to Gibbs Free Energy 1.299990 Eh
Sum of electronic and zero-point Energies -1267.994908 Eh
Sum of electronic and thermal Energies -1267.991500 Eh
Sum of electronic and thermal Enthalpies -1267.990556 Eh
Sum of electronic and thermal Free Energies -1268.027313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2385 -6.8261 -8.0497 11.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9301 -127.3223 -117.6914 0.1143 -32.2949 -14.6618

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