GENERAL INFO

Title: 000179702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -994.651091251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0994 0.6435 0.1067 2.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6609 -87.1398 -100.7166 7.0438 -0.9394 3.5883

JOB |

Energies

Energy Value Units
SCF Done: -994.651133093 Eh
Zero-point correction 0.265185 Eh
Thermal correction to Energy 0.281726 Eh
Thermal correction to Enthalpy 0.282670 Eh
Thermal correction to Gibbs Free Energy 0.217886 Eh
Sum of electronic and zero-point Energies -994.385948 Eh
Sum of electronic and thermal Energies -994.369407 Eh
Sum of electronic and thermal Enthalpies -994.368463 Eh
Sum of electronic and thermal Free Energies -994.433247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1245 0.5653 0.0317 2.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7372 -86.8643 -101.4574 7.8762 -1.5816 1.7920

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