GENERAL INFO

Title: 000255516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NS
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: -1068.14968456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5566 -2.0765 0.0007 2.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3824 -96.1531 -121.0480 -3.1915 0.0060 0.0112

JOB |

Energies

Energy Value Units
SCF Done: -1068.14968184 Eh
Zero-point correction 0.220897 Eh
Thermal correction to Energy 0.233381 Eh
Thermal correction to Enthalpy 0.234325 Eh
Thermal correction to Gibbs Free Energy 0.182419 Eh
Sum of electronic and zero-point Energies -1067.928785 Eh
Sum of electronic and thermal Energies -1067.916301 Eh
Sum of electronic and thermal Enthalpies -1067.915357 Eh
Sum of electronic and thermal Free Energies -1067.967262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5221 2.0854 0.0003 2.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5968 -95.5706 -121.0482 -3.0109 -0.0054 -0.0153

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