GENERAL INFO

Title: 000235923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NOS
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: -1186.11016081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4714 -1.9734 -1.6843 2.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0662 -113.5542 -127.1656 2.6807 -2.2185 1.7417

JOB |

Energies

Energy Value Units
SCF Done: -1186.11021639 Eh
Zero-point correction 0.316536 Eh
Thermal correction to Energy 0.335838 Eh
Thermal correction to Enthalpy 0.336783 Eh
Thermal correction to Gibbs Free Energy 0.269381 Eh
Sum of electronic and zero-point Energies -1185.793681 Eh
Sum of electronic and thermal Energies -1185.774378 Eh
Sum of electronic and thermal Enthalpies -1185.773434 Eh
Sum of electronic and thermal Free Energies -1185.840835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7704 -2.0762 1.4332 2.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8870 -113.6739 -126.8906 -3.5104 -2.6187 -0.5625

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