GENERAL INFO

Title: 000055316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1165.27883927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4855 -2.5265 1.8320 3.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6144 -112.6963 -125.7247 4.5237 -0.0985 5.3225

JOB |

Energies

Energy Value Units
SCF Done: -1165.27882741 Eh
Zero-point correction 0.321600 Eh
Thermal correction to Energy 0.341178 Eh
Thermal correction to Enthalpy 0.342122 Eh
Thermal correction to Gibbs Free Energy 0.270673 Eh
Sum of electronic and zero-point Energies -1164.957227 Eh
Sum of electronic and thermal Energies -1164.937650 Eh
Sum of electronic and thermal Enthalpies -1164.936706 Eh
Sum of electronic and thermal Free Energies -1165.008154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4487 -2.1181 -2.3001 3.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9452 -111.1856 -127.2700 -4.2090 -0.6706 -2.4944

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