GENERAL INFO

Title: 000065538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 O 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: -1031.47294535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0126 -1.8022 -0.5986 1.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8214 -100.5196 -106.9714 3.0398 3.1804 1.1835

JOB |

Energies

Energy Value Units
SCF Done: -1031.47295205 Eh
Zero-point correction 0.248051 Eh
Thermal correction to Energy 0.263742 Eh
Thermal correction to Enthalpy 0.264686 Eh
Thermal correction to Gibbs Free Energy 0.203387 Eh
Sum of electronic and zero-point Energies -1031.224901 Eh
Sum of electronic and thermal Energies -1031.209210 Eh
Sum of electronic and thermal Enthalpies -1031.208266 Eh
Sum of electronic and thermal Free Energies -1031.269565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0704 1.8013 0.5973 1.8990

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9481 -100.8396 -107.1200 -3.5690 -2.5886 1.0942

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