GENERAL INFO

Title: 000088779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -955.137940329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3306 0.1721 0.0564 2.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5490 -101.3411 -84.7968 14.2901 2.6817 -4.6176

JOB |

Energies

Energy Value Units
SCF Done: -955.137966099 Eh
Zero-point correction 0.223146 Eh
Thermal correction to Energy 0.236891 Eh
Thermal correction to Enthalpy 0.237835 Eh
Thermal correction to Gibbs Free Energy 0.178305 Eh
Sum of electronic and zero-point Energies -954.914820 Eh
Sum of electronic and thermal Energies -954.901075 Eh
Sum of electronic and thermal Enthalpies -954.900131 Eh
Sum of electronic and thermal Free Energies -954.959661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3292 0.1753 0.0830 2.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1796 -95.9860 -89.9359 12.4975 7.9302 -8.9006

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