GENERAL INFO

Title: 000052767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 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: -1203.31453110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3826 -2.0737 1.9956 9.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9015 -128.4887 -127.7182 -9.4044 -9.8924 0.8433

JOB |

Energies

Energy Value Units
SCF Done: -1203.31451228 Eh
Zero-point correction 0.325542 Eh
Thermal correction to Energy 0.346279 Eh
Thermal correction to Enthalpy 0.347223 Eh
Thermal correction to Gibbs Free Energy 0.270491 Eh
Sum of electronic and zero-point Energies -1202.988970 Eh
Sum of electronic and thermal Energies -1202.968233 Eh
Sum of electronic and thermal Enthalpies -1202.967289 Eh
Sum of electronic and thermal Free Energies -1203.044021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4171 -2.2295 1.6320 9.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0223 -128.5503 -127.5258 -8.2699 -12.1229 -0.0163

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