GENERAL INFO

Title: 000154659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 11 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: -1258.47167688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4269 3.3081 0.1862 4.1071

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2269 -132.4011 -146.6873 13.2961 0.4133 0.4693

JOB |

Energies

Energy Value Units
SCF Done: -1258.47169366 Eh
Zero-point correction 0.251297 Eh
Thermal correction to Energy 0.267646 Eh
Thermal correction to Enthalpy 0.268590 Eh
Thermal correction to Gibbs Free Energy 0.206309 Eh
Sum of electronic and zero-point Energies -1258.220397 Eh
Sum of electronic and thermal Energies -1258.204048 Eh
Sum of electronic and thermal Enthalpies -1258.203104 Eh
Sum of electronic and thermal Free Energies -1258.265385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3549 2.3690 0.0008 4.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1255 -122.5468 -146.7039 -12.0206 0.0060 -0.0021

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